N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene

C436H275B12N29OS11 — CID 163705033

IUPACN,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)sc2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)sc2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2sc3ccccc3c2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2sc5ccccc5c2B4c2cc4sc5cc6c(cc5c4cc2N3c2ccccc2)N(c2ccccc2)c2cccc3c2B6c2sc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5N(c5ccccc5)c5cccc2c53)sc2cc3c(cc24)N(c2ccccc2)c2cccc4c2B3c2sc3ccccc3c2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2cc4c(cc2N3c2ccccc2)oc2ccccc24)cc1.c1ccc(N2c3ccccc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C86H56B2N6S2.C84H56B2N6S.C76H47B2N5S3.C66H40B2N4OS.C64H38B2N4S3.C60H38B2N4S/c1-9-29-57(30-10-1)89(58-31-11-2-12-32-58)65-49-76-83-77(50-65)92(62-39-19-6-20-40-62)74-53-68-69-54-75-72(56-82(69)95-81(68)55-71(74)87(83)70-46-26-27-47-73(70)91(76)61-37-17-5-18-38-61)88-84-78(93(75)63-41-21-7-22-42-63)51-66(90(59-33-13-3-14-34-59)60-35-15-4-16-36-60)52-79(84)94(64-43-23-8-24-44-64)85-67-45-25-28-48-80(67)96-86(85)88;1-9-29-57(30-10-1)87(58-31-11-2-12-32-58)65-49-77-83-79(51-65)91(63-41-21-7-22-42-63)75-53-67-68-54-76-72(56-82(68)93-81(67)55-71(75)85(83)69-45-25-27-47-73(69)89(77)61-37-17-5-18-38-61)86-70-46-26-28-48-74(70)90(62-39-19-6-20-40-62)78-50-66(52-80(84(78)86)92(76)64-43-23-8-24-44-64)88(59-33-13-3-14-34-59)60-35-15-4-16-36-60;1-7-24-48(25-8-1)79(49-26-9-2-10-27-49)54-42-65-73-66(43-54)83(53-34-17-6-18-35-53)76-71(55-36-19-21-40-67(55)86-76)77(73)59-46-69-57(44-63(59)81(65)51-30-13-4-14-31-51)58-45-64-60(47-70(58)84-69)78-72-61(80(64)50-28-11-3-12-29-50)38-23-39-62(72)82(52-32-15-5-16-33-52)74-56-37-20-22-41-68(56)85-75(74)78;1-5-19-41(20-6-1)69-53-29-15-14-28-49(53)67-51-38-63-47(36-58(51)70(42-21-7-2-8-22-42)55-31-17-30-54(69)65(55)67)48-37-59-52(39-64(48)74-63)68-50-35-46-45-27-13-16-34-61(45)73-62(46)40-60(50)72(44-25-11-4-12-26-44)57-33-18-32-56(66(57)68)71(59)43-23-9-3-10-24-43;1-5-19-39(20-6-1)67-49-29-17-31-51-59(49)65(63-61(43-27-13-15-33-55(43)72-63)69(51)41-23-9-3-10-24-41)47-37-57-45(35-53(47)67)46-36-54-48(38-58(46)71-57)66-60-50(68(54)40-21-7-2-8-22-40)30-18-32-52(60)70(42-25-11-4-12-26-42)62-44-28-14-16-34-56(44)73-64(62)66;1-5-19-39(20-6-1)63-49-29-15-13-27-45(49)61-47-37-57-43(35-55(47)65(41-23-9-3-10-24-41)53-33-17-31-51(63)59(53)61)44-36-56-48(38-58(44)67-57)62-46-28-14-16-30-50(46)64(40-21-7-2-8-22-40)52-32-18-34-54(60(52)62)66(56)42-25-11-4-12-26-42/h1-56H;1-56H;1-47H;1-40H;1-38H;1-38H
InChIKeyKEIIPMTZEUIOLF-UHFFFAOYSA-N
MW6418.68 g/mol
LogP98.64
Rot. Bonds39

About N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene

N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene (PubChem CID 163705033) has the molecular formula C436H275B12N29OS11 and a molecular weight of 6418.68 g/mol. Its IUPAC name is N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene.

Molecular Properties

Compound NameN,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene
PubChem CID163705033
Molecular FormulaC436H275B12N29OS11
Molecular Weight6418.68 g/mol
Exact Mass6415.04
IUPAC NameN,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)sc2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)sc2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2sc3ccccc3c2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2sc5ccccc5c2B4c2cc4sc5cc6c(cc5c4cc2N3c2ccccc2)N(c2ccccc2)c2cccc3c2B6c2sc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5N(c5ccccc5)c5cccc2c53)sc2cc3c(cc24)N(c2ccccc2)c2cccc4c2B3c2sc3ccccc3c2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2cc4c(cc2N3c2ccccc2)oc2ccccc24)cc1.c1ccc(N2c3ccccc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C86H56B2N6S2.C84H56B2N6S.C76H47B2N5S3.C66H40B2N4OS.C64H38B2N4S3.C60H38B2N4S/c1-9-29-57(30-10-1)89(58-31-11-2-12-32-58)65-49-76-83-77(50-65)92(62-39-19-6-20-40-62)74-53-68-69-54-75-72(56-82(69)95-81(68)55-71(74)87(83)70-46-26-27-47-73(70)91(76)61-37-17-5-18-38-61)88-84-78(93(75)63-41-21-7-22-42-63)51-66(90(59-33-13-3-14-34-59)60-35-15-4-16-36-60)52-79(84)94(64-43-23-8-24-44-64)85-67-45-25-28-48-80(67)96-86(85)88;1-9-29-57(30-10-1)87(58-31-11-2-12-32-58)65-49-77-83-79(51-65)91(63-41-21-7-22-42-63)75-53-67-68-54-76-72(56-82(68)93-81(67)55-71(75)85(83)69-45-25-27-47-73(69)89(77)61-37-17-5-18-38-61)86-70-46-26-28-48-74(70)90(62-39-19-6-20-40-62)78-50-66(52-80(84(78)86)92(76)64-43-23-8-24-44-64)88(59-33-13-3-14-34-59)60-35-15-4-16-36-60;1-7-24-48(25-8-1)79(49-26-9-2-10-27-49)54-42-65-73-66(43-54)83(53-34-17-6-18-35-53)76-71(55-36-19-21-40-67(55)86-76)77(73)59-46-69-57(44-63(59)81(65)51-30-13-4-14-31-51)58-45-64-60(47-70(58)84-69)78-72-61(80(64)50-28-11-3-12-29-50)38-23-39-62(72)82(52-32-15-5-16-33-52)74-56-37-20-22-41-68(56)85-75(74)78;1-5-19-41(20-6-1)69-53-29-15-14-28-49(53)67-51-38-63-47(36-58(51)70(42-21-7-2-8-22-42)55-31-17-30-54(69)65(55)67)48-37-59-52(39-64(48)74-63)68-50-35-46-45-27-13-16-34-61(45)73-62(46)40-60(50)72(44-25-11-4-12-26-44)57-33-18-32-56(66(57)68)71(59)43-23-9-3-10-24-43;1-5-19-39(20-6-1)67-49-29-17-31-51-59(49)65(63-61(43-27-13-15-33-55(43)72-63)69(51)41-23-9-3-10-24-41)47-37-57-45(35-53(47)67)46-36-54-48(38-58(46)71-57)66-60-50(68(54)40-21-7-2-8-22-40)30-18-32-52(60)70(42-25-11-4-12-26-42)62-44-28-14-16-34-56(44)73-64(62)66;1-5-19-39(20-6-1)63-49-29-15-13-27-45(49)61-47-37-57-43(35-55(47)65(41-23-9-3-10-24-41)53-33-17-31-51(63)59(53)61)44-36-56-48(38-58(44)67-57)62-46-28-14-16-30-50(46)64(40-21-7-2-8-22-40)52-32-18-34-54(60(52)62)66(56)42-25-11-4-12-26-42/h1-56H;1-56H;1-47H;1-40H;1-38H;1-38H
InChIKeyKEIIPMTZEUIOLF-UHFFFAOYSA-N
XLogP98.64
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds39
Heavy Atoms489
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006418.68
LogP ≤ 598.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene with MolForge

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Related Compounds

18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-oxa-39-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine
CID 164735514
15,24-ditert-butyl-12,18,21,27-tetrakis(4-tert-butylphenyl)-3,29-dithia-12,18,21,27-tetraza-1,5-diboradecacyclo[20.14.1.15,13.02,20.04,19.06,11.026,37.028,36.030,35.017,38]octatriaconta-2(20),4(19),6,8,10,13(38),14,16,22(37),23,25,28(36),30,32,34-pentadecaene;15,24-ditert-butyl-12,18,21,27-tetrakis(4-tert-butylphenyl)-3-thia-12,18,21,27-tetraza-1,5-diboranonacyclo[20.11.1.15,13.02,20.04,19.06,11.026,34.028,33.017,35]pentatriaconta-2(20),4(19),6,8,10,13(35),14,16,22,24,26(34),28,30,32-tetradecaene;15-N,15-N,24-N,24-N,12,18,21,27-octakis-phenyl-3,29-dithia-12,18,21,27-tetraza-1,5-diboradecacyclo[20.14.1.15,13.02,20.04,19.06,11.026,37.028,36.030,35.017,38]octatriaconta-2(20),4(19),6,8,10,13(38),14,16,22(37),23,25,28(36),30,32,34-pentadecaene-15,24-diamine;15-N,15-N,24-N,24-N,12,18,21,27-octakis-phenyl-3-thia-12,18,21,27-tetraza-1,5-diboranonacyclo[20.11.1.15,13.02,20.04,19.06,11.026,34.028,33.017,35]pentatriaconta-2(20),4(19),6,8,10,13(35),14,16,22,24,26(34),28,30,32-tetradecaene-15,24-diamine;12,18,21,27-tetraphenyl-3,29-dithia-12,18,21,27-tetraza-1,5-diboradecacyclo[20.14.1.15,13.02,20.04,19.06,11.026,37.028,36.030,35.017,38]octatriaconta-2(20),4(19),6,8,10,13(38),14,16,22(37),23,25,28(36),30,32,34-pentadecaene;12,18,21,27-tetraphenyl-3-thia-12,18,21,27-tetraza-1,5-diboranonacyclo[20.11.1.15,13.02,20.04,19.06,11.026,34.028,33.017,35]pentatriaconta-2(20),4(19),6,8,10,13(35),14,16,22,24,26(34),28,30,32-tetradecaene
CID 163558784
14-(4-tert-butylphenyl)-N,N,8-triphenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaen-11-amine
CID 164708560
19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
CID 162423841
32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-oxa-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine;32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-6-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.05,13.07,12.016,36.022,35.024,33.026,31]hexatriaconta-2(14),3,5(13),7,9,11,16,18,20(36),22(35),23,26,28,30,33-pentadecaen-18-amine
CID 158524635
18,27-ditert-butyl-15,21,24,30-tetrakis(4-tert-butylphenyl)-40-oxa-3,13-dithia-15,21,24,30-tetraza-1,5-diboradodecacyclo[23.18.1.15,16.02,23.04,22.06,14.07,12.029,44.031,43.033,41.034,39.020,45]pentatetraconta-2(23),4(22),6(14),7,9,11,16,18,20(45),25,27,29(44),31,33(41),34,36,38,42-octadecaene
CID 162423851
32-[2,6-di(propan-2-yl)phenyl]-N,N,15,21,25-pentakis-phenyl-5-thia-15,21,25-triaza-1,32-diboranonacyclo[18.15.1.02,14.04,12.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),6,8,10,13,16(36),17,19,22(35),23,26,28,30,33-pentadecaen-18-amine
CID 155654362
N,N,15,21-tetraphenyl-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),22,24,26-dodecaen-18-amine
CID 140965998
N,N,15,21,25,31-hexakis-phenyl-7-thia-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaen-18-amine
CID 162423869
15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 171467454
15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164832973
22-dibenzothiophen-1-yl-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(9-phenylcarbazol-4-yl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-phenyldibenzofuran-3-yl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzofuran-2-yl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-phenyldibenzothiophen-3-yl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(3-phenyldibenzothiophen-2-yl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167658133

Frequently Asked Questions

What is the IUPAC name of N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene?
The IUPAC name of N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene (CID 163705033) is N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene.
What is the SMILES notation for N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene?
The canonical SMILES for N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)sc2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)sc2cc3c(cc25)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2sc3ccccc3c2N4c2ccccc2)cc1.c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2sc5ccccc5c2B4c2cc4sc5cc6c(cc5c4cc2N3c2ccccc2)N(c2ccccc2)c2cccc3c2B6c2sc4ccccc4c2N3c2ccccc2)cc1.c1ccc(N2c3cc4c(cc3B3c5sc6ccccc6c5N(c5ccccc5)c5cccc2c53)sc2cc3c(cc24)N(c2ccccc2)c2cccc4c2B3c2sc3ccccc3c2N4c2ccccc2)cc1.c1ccc(N2c3ccccc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2cc4c(cc2N3c2ccccc2)oc2ccccc24)cc1.c1ccc(N2c3ccccc3B3c4cc5sc6cc7c(cc6c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene?
The InChIKey is KEIIPMTZEUIOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56B2N6S2.C84H56B2N6S.C76H47B2N5S3.C66H40B2N4OS.C64H38B2N4S3.C60H38B2N4S/c1-9-29-57(30-10-1)89(58-31-11-2-12-32-58)65-49-76-83-77(50-65)92(62-39-19-6-20-40-62)74-53-68-69-54-75-72(56-82(69)95-81(68)55-71(74)87(83)70-46-26-27-47-73(70)91(76)61-37-17-5-18-38-61)88-84-78(93(75)63-41-21-7-22-42-63)51-66(90(59-33-13-3-14-34-59)60-35-15-4-16-36-60)52-79(84)94(64-43-23-8-24-44-64)85-67-45-25-28-48-80(67)96-86(85)88;1-9-29-57(30-10-1)87(58-31-11-2-12-32-58)65-49-77-83-79(51-65)91(63-41-21-7-22-42-63)75-53-67-68-54-76-72(56-82(68)93-81(67)55-71(75)85(83)69-45-25-27-47-73(69)89(77)61-37-17-5-18-38-61)86-70-46-26-28-48-74(70)90(62-39-19-6-20-40-62)78-50-66(52-80(84(78)86)92(76)64-43-23-8-24-44-64)88(59-33-13-3-14-34-59)60-35-15-4-16-36-60;1-7-24-48(25-8-1)79(49-26-9-2-10-27-49)54-42-65-73-66(43-54)83(53-34-17-6-18-35-53)76-71(55-36-19-21-40-67(55)86-76)77(73)59-46-69-57(44-63(59)81(65)51-30-13-4-14-31-51)58-45-64-60(47-70(58)84-69)78-72-61(80(64)50-28-11-3-12-29-50)38-23-39-62(72)82(52-32-15-5-16-33-52)74-56-37-20-22-41-68(56)85-75(74)78;1-5-19-41(20-6-1)69-53-29-15-14-28-49(53)67-51-38-63-47(36-58(51)70(42-21-7-2-8-22-42)55-31-17-30-54(69)65(55)67)48-37-59-52(39-64(48)74-63)68-50-35-46-45-27-13-16-34-61(45)73-62(46)40-60(50)72(44-25-11-4-12-26-44)57-33-18-32-56(66(57)68)71(59)43-23-9-3-10-24-43;1-5-19-39(20-6-1)67-49-29-17-31-51-59(49)65(63-61(43-27-13-15-33-55(43)72-63)69(51)41-23-9-3-10-24-41)47-37-57-45(35-53(47)67)46-36-54-48(38-58(46)71-57)66-60-50(68(54)40-21-7-2-8-22-40)30-18-32-52(60)70(42-25-11-4-12-26-42)62-44-28-14-16-34-56(44)73-64(62)66;1-5-19-39(20-6-1)63-49-29-15-13-27-45(49)61-47-37-57-43(35-55(47)65(41-23-9-3-10-24-41)53-33-17-31-51(63)59(53)61)44-36-56-48(38-58(44)67-57)62-46-28-14-16-30-50(46)64(40-21-7-2-8-22-40)52-32-18-34-54(60(52)62)66(56)42-25-11-4-12-26-42/h1-56H;1-56H;1-47H;1-40H;1-38H;1-38H.
What are the key properties of N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene?
N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene has a molecular weight of 6418.68 g/mol, XLogP of 98.64, 39 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,19,25,32,38-hexakis-phenyl-5,17,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaen-22-amine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5,43-dithia-16,22,29,35-tetraza-1,9-diboradodecacyclo[28.14.1.19,17.02,28.04,26.06,25.08,23.010,15.034,45.036,44.037,42.021,46]hexatetraconta-2,4(26),6(25),7,10,12,14,17(46),18,20,23,27,30(45),31,33,36(44),37,39,41-nonadecaene-19,32-diamine;19-N,19-N,32-N,32-N,16,22,29,35-octakis-phenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene-19,32-diamine;16,22,29,35-tetraphenyl-39-oxa-5-thia-16,22,29,35-tetraza-1,9-diboratridecacyclo[28.18.1.19,17.02,28.04,26.06,25.08,23.010,15.034,49.036,48.038,46.040,45.021,50]pentaconta-2,4(26),6(25),7,10,12,14,17(50),18,20,23,27,30(49),31,33,36,38(46),40,42,44,47-henicosaene;16,22,29,35-tetraphenyl-5-thia-16,22,29,35-tetraza-1,9-diboraundecacyclo[28.11.1.19,17.02,28.04,26.06,25.08,23.010,15.034,42.036,41.021,43]tritetraconta-2,4(26),6(25),7,10,12,14,17(43),18,20,23,27,30,32,34(42),36,38,40-octadecaene;19,25,32,38-tetraphenyl-5,11,46-trithia-19,25,32,38-tetraza-1,9-diboratridecacyclo[31.14.1.19,20.02,31.04,29.06,28.08,26.010,18.012,17.037,48.039,47.040,45.024,49]nonatetraconta-2,4(29),6(28),7,10(18),12,14,16,20,22,24(49),26,30,33(48),34,36,39(47),40,42,44-icosaene is sourced from PubChem (CID 163705033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).