9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

C115H85BN6O — CID 172518549

About 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile

9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (PubChem CID 172518549) has the molecular formula C115H85BN6O and a molecular weight of 1591.88 g/mol. Its IUPAC name is 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• PubChem CID: 172518549
• Molecular Formula: C115H85BN6O
• Molecular Weight: 1591.88 g/mol
• Exact Mass: 1590.78
• IUPAC Name: 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3O4)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C#N)c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C115H85BN6O/c1-113(2,3)84-64-90(76-33-17-11-18-34-76)111(92(66-84)81-39-27-37-78(59-81)74-29-13-9-14-30-74)121-104-68-86(119-100-44-24-21-41-88(100)94-57-72(70-117)47-54-102(94)119)50-52-98(104)116-99-53-51-87(120-101-45-25-22-42-89(101)95-58-73(71-118)48-55-103(95)120)69-105(99)122(107-63-83(62-106(121)110(107)116)80-49-56-109-97(61-80)115(7,8)96-43-23-26-46-108(96)123-109)112-91(77-35-19-12-20-36-77)65-85(114(4,5)6)67-93(112)82-40-28-38-79(60-82)75-31-15-10-16-32-75/h9-69H,1-8H3/i21D,22D,24D,25D,41D,42D,44D,45D,47D,48D,54D,55D,57D,58D
• InChIKey: HSEUIJSSEYAELF-MPHUFRHMSA-N
• XLogP: 28.40
• TPSA: 73.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.88
LogP ≤ 5	28.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The IUPAC name of 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile (CID 172518549) is 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The canonical SMILES for 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(C#N)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3ccccc3)c1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3O4)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C#N)c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

The InChIKey is HSEUIJSSEYAELF-MPHUFRHMSA-N. The full InChI is InChI=1S/C115H85BN6O/c1-113(2,3)84-64-90(76-33-17-11-18-34-76)111(92(66-84)81-39-27-37-78(59-81)74-29-13-9-14-30-74)121-104-68-86(119-100-44-24-21-41-88(100)94-57-72(70-117)47-54-102(94)119)50-52-98(104)116-99-53-51-87(120-101-45-25-22-42-89(101)95-58-73(71-118)48-55-103(95)120)69-105(99)122(107-63-83(62-106(121)110(107)116)80-49-56-109-97(61-80)115(7,8)96-43-23-26-46-108(96)123-109)112-91(77-35-19-12-20-36-77)65-85(114(4,5)6)67-93(112)82-40-28-38-79(60-82)75-31-15-10-16-32-75/h9-69H,1-8H3/i21D,22D,24D,25D,41D,42D,44D,45D,47D,48D,54D,55D,57D,58D.

What are the key properties of 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile?

9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile has a molecular weight of 1591.88 g/mol, XLogP of 28.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8,14-bis[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-17-(3-cyano-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-11-(9,9-dimethylxanthen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-1,2,4,5,6,7,8-heptadeuteriocarbazole-3-carbonitrile is sourced from PubChem (CID 172518549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).