4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile

C91H57BN6 — CID 176649358

About 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile

4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile (PubChem CID 176649358) has the molecular formula C91H57BN6 and a molecular weight of 1266.44 g/mol. Its IUPAC name is 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile
• PubChem CID: 176649358
• Molecular Formula: C91H57BN6
• Molecular Weight: 1266.44 g/mol
• Exact Mass: 1265.61
• IUPAC Name: 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-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)cc2N4c2ccc(C#N)c(-n3c4ccccc4c4c(-c5ccccc5)cccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C91H57BN6/c93-58-64-44-46-67(54-85(64)98-83-42-22-17-36-76(83)90-71(37-23-43-84(90)98)62-30-11-4-12-31-62)95-87-55-68(94-79-38-18-13-32-72(79)73-33-14-19-39-80(73)94)47-49-78(87)92-77-48-45-63(59-24-5-1-6-25-59)53-86(77)97(69-51-65(60-26-7-2-8-27-60)50-66(52-69)61-28-9-3-10-29-61)89-57-70(56-88(95)91(89)92)96-81-40-20-15-34-74(81)75-35-16-21-41-82(75)96/h1-57H/i1D,5D,6D,13D,14D,15D,16D,18D,19D,20D,21D,24D,25D,32D,33D,34D,35D,38D,39D,40D,41D
• InChIKey: KRBMLUJTISYKSF-JYWRGDIKSA-N
• XLogP: 21.60
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.44
LogP ≤ 5	21.60
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 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile?

The IUPAC name of 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile (CID 176649358) is 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-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)cc2N4c2ccc(C#N)c(-n3c4ccccc4c4c(-c5ccccc5)cccc43)c2)c([2H])c1[2H].

What is the InChIKey of 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile?

The InChIKey is KRBMLUJTISYKSF-JYWRGDIKSA-N. The full InChI is InChI=1S/C91H57BN6/c93-58-64-44-46-67(54-85(64)98-83-42-22-17-36-76(83)90-71(37-23-43-84(90)98)62-30-11-4-12-31-62)95-87-55-68(94-79-38-18-13-32-72(79)73-33-14-19-39-80(73)94)47-49-78(87)92-77-48-45-63(59-24-5-1-6-25-59)53-86(77)97(69-51-65(60-26-7-2-8-27-60)50-66(52-69)61-28-9-3-10-29-61)89-57-70(56-88(95)91(89)92)96-81-40-20-15-34-74(81)75-35-16-21-41-82(75)96/h1-57H/i1D,5D,6D,13D,14D,15D,16D,18D,19D,20D,21D,24D,25D,32D,33D,34D,35D,38D,39D,40D,41D.

What are the key properties of 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile?

4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 1266.44 g/mol, XLogP of 21.60, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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(21),10,12,15(20),16,18-nonaen-8-yl]-2-(4-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 176649358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).