9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C114H75B2N7O — CID 177068922

About 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 177068922) has the molecular formula C114H75B2N7O and a molecular weight of 1599.64 g/mol. Its IUPAC name is 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 177068922
• Molecular Formula: C114H75B2N7O
• Molecular Weight: 1599.64 g/mol
• Exact Mass: 1598.74
• IUPAC Name: 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(C#N)c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(C(C)(C)C)cc3N2c2c(-c3ccccc3)cccc2-c2ccccc2)N(c2ccccc2-c2ccccc2)c2cc3c4c(c21)Oc1cc(-c2ccccc2)ccc1B4c1c([2H])c([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([N+]#[C-])c([2H])c([2H])c42)c([2H])c1N3c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C114H75B2N7O/c1-114(2,3)80-65-103-108-104(66-80)122(111-85(75-35-15-7-16-36-75)46-29-47-86(111)76-37-17-8-18-38-76)102-69-83(119-97-51-27-24-44-89(97)91-63-72(71-117)53-61-99(91)119)57-60-94(102)116(108)110-105(121(103)96-50-26-23-43-84(96)74-33-13-6-14-34-74)70-106-109-113(110)124-107-64-79(73-31-11-5-12-32-73)54-58-95(107)115(109)93-59-56-82(120-98-52-28-25-45-90(98)92-67-81(118-4)55-62-100(92)120)68-101(93)123(106)112-87(77-39-19-9-20-40-77)48-30-49-88(112)78-41-21-10-22-42-78/h5-70H,1-3H3/i24D,25D,27D,28D,44D,45D,51D,52D,53D,55D,56D,57D,59D,60D,61D,62D,63D,67D,68D
• InChIKey: IDWYLRGEDNUBAD-VBVQQYKISA-N
• XLogP: 26.09
• TPSA: 56.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1599.64
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 177068922) is 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(C#N)c([2H])c([2H])c32)cc2c(c1[2H])B1c3c(cc(C(C)(C)C)cc3N2c2c(-c3ccccc3)cccc2-c2ccccc2)N(c2ccccc2-c2ccccc2)c2cc3c4c(c21)Oc1cc(-c2ccccc2)ccc1B4c1c([2H])c([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([N+]#[C-])c([2H])c([2H])c42)c([2H])c1N3c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is IDWYLRGEDNUBAD-VBVQQYKISA-N. The full InChI is InChI=1S/C114H75B2N7O/c1-114(2,3)80-65-103-108-104(66-80)122(111-85(75-35-15-7-16-36-75)46-29-47-86(111)76-37-17-8-18-38-76)102-69-83(119-97-51-27-24-44-89(97)91-63-72(71-117)53-61-99(91)119)57-60-94(102)116(108)110-105(121(103)96-50-26-23-43-84(96)74-33-13-6-14-34-74)70-106-109-113(110)124-107-64-79(73-31-11-5-12-32-73)54-58-95(107)115(109)93-59-56-82(120-98-52-28-25-45-90(98)92-67-81(118-4)55-62-100(92)120)68-101(93)123(106)112-87(77-39-19-9-20-40-77)48-30-49-88(112)78-41-21-10-22-42-78/h5-70H,1-3H3/i24D,25D,27D,28D,44D,45D,51D,52D,53D,55D,56D,57D,59D,60D,61D,62D,63D,67D,68D.

What are the key properties of 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1599.64 g/mol, XLogP of 26.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[13-tert-butyl-5,6,22,24,25-pentadeuterio-10,20-bis(2,6-diphenylphenyl)-23-(1,2,3,4,5,7,8-heptadeuterio-6-isocyanocarbazol-9-yl)-31-phenyl-16-(2-phenylphenyl)-34-oxa-10,16,20-triaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1(35),2(17),4(9),5,7,11,13,15(36),18,21(26),22,24,28(33),29,31-pentadecaen-7-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 177068922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).