9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

C273H165B10N19S10 — CID 161247483

IUPAC9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
SMILESCC(C)c1c2c(cc3c1Sc1cc(-c4ccncc4)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(-c5ccncc5)cc(c1c43)S2.CC(C)c1c2c(cc3c1Sc1cc(-c4ccncc4)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(-c5ccncc5)cc(c1c43)S2.CC(C)c1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)B2c1cc2c(cc1S4)Sc1ccc3c4ccccc4n4c3c1B2c1ccc(C(C)C)cc1-4.c1ccc(-c2c3c(cc4c2Sc2cc(-c5ccncc5)c5c6ccccc6n6c5c2B4c2ccccc2-6)B2c4ccccc4-n4c5ccccc5c5c(-c6ccncc6)cc(c2c54)S3)cc1.c1ccc2c(c1)B1c3cc4c(c(-c5ccncc5)c3Sc3cc(-c5ccncc5)c5c6ccccc6n-2c5c31)Sc1cc(-c2ccncc2)c2c3ccccc3n3c2c1B4c1ccccc1-3
InChIInChI=1S/C58H32B2N4S2.C57H31B2N5S2.2C55H34B2N4S2.C48H34B2N2S2/c1-2-12-35(13-3-1)50-57-42(59-40-16-6-10-20-46(40)63-44-18-8-4-14-36(44)51-38(33-22-26-61-27-23-33)30-48(65-57)53(59)55(51)63)32-43-58(50)66-49-31-39(34-24-28-62-29-25-34)52-37-15-5-9-19-45(37)64-47-21-11-7-17-41(47)60(43)54(49)56(52)64;1-5-13-43-35(9-1)50-37(32-17-23-60-24-18-32)29-47-52-54(50)63(43)45-15-7-3-11-39(45)58(52)41-31-42-57(49(56(41)65-47)34-21-27-62-28-22-34)66-48-30-38(33-19-25-61-26-20-33)51-36-10-2-6-14-44(36)64-46-16-8-4-12-40(46)59(42)53(48)55(51)64;2*1-30(2)47-54-39(56-37-13-5-9-17-43(37)60-41-15-7-3-11-33(41)48-35(31-19-23-58-24-20-31)27-45(62-54)50(56)52(48)60)29-40-55(47)63-46-28-36(32-21-25-59-26-22-32)49-34-12-4-8-16-42(34)61-44-18-10-6-14-38(44)57(40)51(46)53(49)61;1-25(2)27-13-17-33-39(21-27)51-37-11-7-5-9-29(37)31-15-19-41-45(47(31)51)49(33)35-23-36-44(24-43(35)53-41)54-42-20-16-32-30-10-6-8-12-38(30)52-40-22-28(26(3)4)14-18-34(40)50(36)46(42)48(32)52/h1-32H;1-31H;2*3-30H,1-2H3;5-26H,1-4H3
InChIKeyVAVFPAATERCEIN-UHFFFAOYSA-N
MW4140.25 g/mol
LogP48.06
Rot. Bonds14

About 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene

9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (PubChem CID 161247483) has the molecular formula C273H165B10N19S10 and a molecular weight of 4140.25 g/mol. Its IUPAC name is 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.

Molecular Properties

Compound Name9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
PubChem CID161247483
Molecular FormulaC273H165B10N19S10
Molecular Weight4140.25 g/mol
Exact Mass4138.16
IUPAC Name9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
SMILESCC(C)c1c2c(cc3c1Sc1cc(-c4ccncc4)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(-c5ccncc5)cc(c1c43)S2.CC(C)c1c2c(cc3c1Sc1cc(-c4ccncc4)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(-c5ccncc5)cc(c1c43)S2.CC(C)c1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)B2c1cc2c(cc1S4)Sc1ccc3c4ccccc4n4c3c1B2c1ccc(C(C)C)cc1-4.c1ccc(-c2c3c(cc4c2Sc2cc(-c5ccncc5)c5c6ccccc6n6c5c2B4c2ccccc2-6)B2c4ccccc4-n4c5ccccc5c5c(-c6ccncc6)cc(c2c54)S3)cc1.c1ccc2c(c1)B1c3cc4c(c(-c5ccncc5)c3Sc3cc(-c5ccncc5)c5c6ccccc6n-2c5c31)Sc1cc(-c2ccncc2)c2c3ccccc3n3c2c1B4c1ccccc1-3
InChIInChI=1S/C58H32B2N4S2.C57H31B2N5S2.2C55H34B2N4S2.C48H34B2N2S2/c1-2-12-35(13-3-1)50-57-42(59-40-16-6-10-20-46(40)63-44-18-8-4-14-36(44)51-38(33-22-26-61-27-23-33)30-48(65-57)53(59)55(51)63)32-43-58(50)66-49-31-39(34-24-28-62-29-25-34)52-37-15-5-9-19-45(37)64-47-21-11-7-17-41(47)60(43)54(49)56(52)64;1-5-13-43-35(9-1)50-37(32-17-23-60-24-18-32)29-47-52-54(50)63(43)45-15-7-3-11-39(45)58(52)41-31-42-57(49(56(41)65-47)34-21-27-62-28-22-34)66-48-30-38(33-19-25-61-26-20-33)51-36-10-2-6-14-44(36)64-46-16-8-4-12-40(46)59(42)53(48)55(51)64;2*1-30(2)47-54-39(56-37-13-5-9-17-43(37)60-41-15-7-3-11-33(41)48-35(31-19-23-58-24-20-31)27-45(62-54)50(56)52(48)60)29-40-55(47)63-46-28-36(32-21-25-59-26-22-32)49-34-12-4-8-16-42(34)61-44-18-10-6-14-38(44)57(40)51(46)53(49)61;1-25(2)27-13-17-33-39(21-27)51-37-11-7-5-9-29(37)31-15-19-41-45(47(31)51)49(33)35-23-36-44(24-43(35)53-41)54-42-20-16-32-30-10-6-8-12-38(30)52-40-22-28(26(3)4)14-18-34(40)50(36)46(42)48(32)52/h1-32H;1-31H;2*3-30H,1-2H3;5-26H,1-4H3
InChIKeyVAVFPAATERCEIN-UHFFFAOYSA-N
XLogP48.06
TPSA165.31 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004140.25
LogP ≤ 548.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene with MolForge

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Related Compounds

9,41-di(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;9,30,41,48-tetra(propan-2-yl)-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25,30,48-tripyridin-4-yl-23,27-dioxa-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 162000669
23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389739
9,41-dimethyl-27-phenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;9,27-diphenyl-41-propan-2-yl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-propan-2-yl-23-oxa-27-thia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;25,30,48-tri(propan-2-yl)-23-oxa-27-thia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 159562138
17,19-bis(2-phenylphenyl)-24-propan-2-yl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 155637137
19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 163577372
20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 172522319
3-[27-(4-methylphenyl)-18-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-phenyl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzazaborinine;9-(4-methylphenyl)-27-phenyl-18-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzothiaborinin-3-yl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 160939508
16-carbazol-9-yl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaene
CID 177271724
11-phenyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159681186
9,13,25,29-tetraphenyl-5,21-bis[2,4,6-tri(propan-2-yl)phenyl]-1,17-diaza-5,21-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6(34),7,9,11(16),12,14,18,22(33),23,25,27(32),28,30-pentadecaene
CID 167378452
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
5-phenyl-5,20,31-triaza-1-boraundecacyclo[22.13.2.12,13.04,12.06,11.014,19.021,38.025,30.031,39.032,37.020,40]tetraconta-2,4(12),6,8,10,13(40),14,16,18,21(38),22,24(39),25,27,29,32,34,36-octadecaene
CID 170519842

Frequently Asked Questions

What is the IUPAC name of 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
The IUPAC name of 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene (CID 161247483) is 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene.
What is the SMILES notation for 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
The canonical SMILES for 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is CC(C)c1c2c(cc3c1Sc1cc(-c4ccncc4)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(-c5ccncc5)cc(c1c43)S2.CC(C)c1c2c(cc3c1Sc1cc(-c4ccncc4)c4c5ccccc5n5c4c1B3c1ccccc1-5)B1c3ccccc3-n3c4ccccc4c4c(-c5ccncc5)cc(c1c43)S2.CC(C)c1ccc2c(c1)-n1c3ccccc3c3ccc4c(c31)B2c1cc2c(cc1S4)Sc1ccc3c4ccccc4n4c3c1B2c1ccc(C(C)C)cc1-4.c1ccc(-c2c3c(cc4c2Sc2cc(-c5ccncc5)c5c6ccccc6n6c5c2B4c2ccccc2-6)B2c4ccccc4-n4c5ccccc5c5c(-c6ccncc6)cc(c2c54)S3)cc1.c1ccc2c(c1)B1c3cc4c(c(-c5ccncc5)c3Sc3cc(-c5ccncc5)c5c6ccccc6n-2c5c31)Sc1cc(-c2ccncc2)c2c3ccccc3n3c2c1B4c1ccccc1-3.
What is the InChIKey of 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
The InChIKey is VAVFPAATERCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32B2N4S2.C57H31B2N5S2.2C55H34B2N4S2.C48H34B2N2S2/c1-2-12-35(13-3-1)50-57-42(59-40-16-6-10-20-46(40)63-44-18-8-4-14-36(44)51-38(33-22-26-61-27-23-33)30-48(65-57)53(59)55(51)63)32-43-58(50)66-49-31-39(34-24-28-62-29-25-34)52-37-15-5-9-19-45(37)64-47-21-11-7-17-41(47)60(43)54(49)56(52)64;1-5-13-43-35(9-1)50-37(32-17-23-60-24-18-32)29-47-52-54(50)63(43)45-15-7-3-11-39(45)58(52)41-31-42-57(49(56(41)65-47)34-21-27-62-28-22-34)66-48-30-38(33-19-25-61-26-20-33)51-36-10-2-6-14-44(36)64-46-16-8-4-12-40(46)59(42)53(48)55(51)64;2*1-30(2)47-54-39(56-37-13-5-9-17-43(37)60-41-15-7-3-11-33(41)48-35(31-19-23-58-24-20-31)27-45(62-54)50(56)52(48)60)29-40-55(47)63-46-28-36(32-21-25-59-26-22-32)49-34-12-4-8-16-42(34)61-44-18-10-6-14-38(44)57(40)51(46)53(49)61;1-25(2)27-13-17-33-39(21-27)51-37-11-7-5-9-29(37)31-15-19-41-45(47(31)51)49(33)35-23-36-44(24-43(35)53-41)54-42-20-16-32-30-10-6-8-12-38(30)52-40-22-28(26(3)4)14-18-34(40)50(36)46(42)48(32)52/h1-32H;1-31H;2*3-30H,1-2H3;5-26H,1-4H3.
What are the key properties of 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene?
9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene has a molecular weight of 4140.25 g/mol, XLogP of 48.06, 14 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 9,41-di(propan-2-yl)-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6(11),7,9,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaene;25-phenyl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene;bis(25-propan-2-yl-30,48-dipyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene);25,30,48-tripyridin-4-yl-23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene is sourced from PubChem (CID 161247483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).