2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile

C85H53BN6 — CID 176649491

About 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile

2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (PubChem CID 176649491) has the molecular formula C85H53BN6 and a molecular weight of 1198.39 g/mol. Its IUPAC name is 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• PubChem CID: 176649491
• Molecular Formula: C85H53BN6
• Molecular Weight: 1198.39 g/mol
• Exact Mass: 1197.62
• IUPAC Name: 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)ccc2C#N)c([2H])c1[2H]
• InChI: InChI=1S/C85H53BN6/c87-54-59-40-42-62(88-74-34-16-10-28-66(74)67-29-11-17-35-75(67)88)50-80(59)92-82-51-63(89-76-36-18-12-30-68(76)69-31-13-19-37-77(69)89)43-45-73(82)86-72-44-41-58(55-22-4-1-5-23-55)49-81(72)91(64-47-60(56-24-6-2-7-25-56)46-61(48-64)57-26-8-3-9-27-57)83-52-65(53-84(92)85(83)86)90-78-38-20-14-32-70(78)71-33-15-21-39-79(71)90/h1-53H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D
• InChIKey: KDHFLBGLOQRTSX-BORQQFGASA-N
• XLogP: 19.93
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1198.39
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The IUPAC name of 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (CID 176649491) is 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The canonical SMILES for 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2N4c2cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)ccc2C#N)c([2H])c1[2H].

What is the InChIKey of 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The InChIKey is KDHFLBGLOQRTSX-BORQQFGASA-N. The full InChI is InChI=1S/C85H53BN6/c87-54-59-40-42-62(88-74-34-16-10-28-66(74)67-29-11-17-35-75(67)88)50-80(59)92-82-51-63(89-76-36-18-12-30-68(76)69-31-13-19-37-77(69)89)43-45-73(82)86-72-44-41-58(55-22-4-1-5-23-55)49-81(72)91(64-47-60(56-24-6-2-7-25-56)46-61(48-64)57-26-8-3-9-27-57)83-52-65(53-84(92)85(83)86)90-78-38-20-14-32-70(78)71-33-15-21-39-79(71)90/h1-53H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D.

What are the key properties of 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile has a molecular weight of 1198.39 g/mol, XLogP of 19.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-(3,5-diphenylphenyl)-5,11-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-17-(2,3,4,5,6-pentadeuteriophenyl)-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-8-yl]-4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 176649491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).