18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine

C82H56B2N6S2 — CID 174286732

IUPAC18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine
SMILESC1=CC2SC3=C(C2C=C1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1sc3ccccc3c1N2c1ccccc1
InChIInChI=1S/C82H56B2N6S2/c1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-77-73(51-63)89(61-41-21-7-22-42-61)79-65-45-25-27-47-75(65)91-81(79)83(77)67-53-68-70(54-69(67)87(71)59-37-17-5-18-38-59)88(60-39-19-6-20-40-60)72-50-64(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)52-74-78(72)84(68)82-80(66-46-26-28-48-76(66)92-82)90(74)62-43-23-8-24-44-62/h1-54,65,75H
InChIKeyPZAFBKSYIOFKST-UHFFFAOYSA-N
MW1211.15 g/mol
LogP19.08
Rot. Bonds10

About 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine

18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine (PubChem CID 174286732) has the molecular formula C82H56B2N6S2 and a molecular weight of 1211.15 g/mol. Its IUPAC name is 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine.

Molecular Properties

Compound Name18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine
PubChem CID174286732
Molecular FormulaC82H56B2N6S2
Molecular Weight1211.15 g/mol
Exact Mass1210.42
IUPAC Name18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine
SMILESC1=CC2SC3=C(C2C=C1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1sc3ccccc3c1N2c1ccccc1
InChIInChI=1S/C82H56B2N6S2/c1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-77-73(51-63)89(61-41-21-7-22-42-61)79-65-45-25-27-47-75(65)91-81(79)83(77)67-53-68-70(54-69(67)87(71)59-37-17-5-18-38-59)88(60-39-19-6-20-40-60)72-50-64(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)52-74-78(72)84(68)82-80(66-46-26-28-48-76(66)92-82)90(74)62-43-23-8-24-44-62/h1-54,65,75H
InChIKeyPZAFBKSYIOFKST-UHFFFAOYSA-N
XLogP19.08
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.15
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine 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
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
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
25-N-(5a,9a-dihydrodibenzothiophen-4-yl)-15-N,12,18,22-tetra(dibenzothiophen-1-yl)-15-N,25-N,28-triphenyl-12,18,22,28-tetraza-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 164932474
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
18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-diselena-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;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 165038377
18-N,18-N,28-N,28-N,7,15,21,25,31,39-decakis-phenyl-7,15,21,25,31,39-hexaza-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;18-N,18-N,28-N,28-N,15,21,25,31,39-nonakis-phenyl-7-oxa-15,21,25,31,39-pentaza-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-2,4(22),6(14),8,10,12,16,18,20(42),23,26(41),27,29,32(40),33,35,37-heptadecaene-18,28-diamine;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;18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7-thia-39-selena-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 165065741
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-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-pentadecaen-15-amine
CID 159024197
12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene
CID 169046014
15,41-diphenyl-18,21,25,28,31,38-hexakis(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene;18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-21,25,31-tris(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene-18,28,38-triamine;21,25,31,35-tetrakis(2,6-difluorophenyl)-18-N,18-N,28-N,28-N,38-N,38-N,15,41-octakis-phenyl-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36,38,40(56),42(50),43,45,47,53-tricosaene-18,28,38-triamine;tris(1,3,5-trimethylbenzene);18,28,38-trimethyl-15,41-diphenyl-21,25,31-tris(2,4,6-trimethylphenyl)-7,49-dithia-15,21,25,31,35,41-hexaza-1,5,51-triborapentadecacyclo[28.24.1.15,16.136,40.02,24.04,22.06,14.08,13.026,55.032,54.034,52.042,50.043,48.020,57.051,56]heptapentaconta-2,4(22),6(14),8,10,12,16(57),17,19,23,26,28,30(55),32,34(52),36(56),37,39,42(50),43,45,47,53-tricosaene
CID 163796886
N,N,15,21,25-pentakis-phenyl-11,32-dithia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16,18,20(36),22,24(33),26,28,30,34-pentadecaen-18-amine
CID 155654384
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

Frequently Asked Questions

What is the IUPAC name of 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine?
The IUPAC name of 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine (CID 174286732) is 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine.
What is the SMILES notation for 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine?
The canonical SMILES for 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine is C1=CC2SC3=C(C2C=C1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1sc3ccccc3c1N2c1ccccc1.
What is the InChIKey of 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine?
The InChIKey is PZAFBKSYIOFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56B2N6S2/c1-9-29-55(30-10-1)85(56-31-11-2-12-32-56)63-49-71-77-73(51-63)89(61-41-21-7-22-42-61)79-65-45-25-27-47-75(65)91-81(79)83(77)67-53-68-70(54-69(67)87(71)59-37-17-5-18-38-59)88(60-39-19-6-20-40-60)72-50-64(86(57-33-13-3-14-34-57)58-35-15-4-16-36-58)52-74-78(72)84(68)82-80(66-46-26-28-48-76(66)92-82)90(74)62-43-23-8-24-44-62/h1-54,65,75H.
What are the key properties of 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine?
18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine has a molecular weight of 1211.15 g/mol, XLogP of 19.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-N,18-N,28-N,28-N,15,21,25,31-octakis-phenyl-7,39-dithia-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),34,36-hexadecaene-18,28-diamine is sourced from PubChem (CID 174286732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).