4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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

C91H74BN5 — CID 176649499

About 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 176649499) has the molecular formula C91H74BN5 and a molecular weight of 1253.47 g/mol. Its IUPAC name is 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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: 176649499
• Molecular Formula: C91H74BN5
• Molecular Weight: 1253.47 g/mol
• Exact Mass: 1252.64
• IUPAC Name: 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C#N)c(-n3c4ccccc4c4c(-c5ccccc5)cccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C91H74BN5/c1-89(2,3)66-39-45-79-74(51-66)75-52-67(90(4,5)6)40-46-80(75)94(79)70-42-44-77-84(56-70)95(69-41-37-63(57-93)82(55-69)97-78-35-23-22-33-73(78)87-72(34-24-36-81(87)97)61-31-20-13-21-32-61)85-53-68(91(7,8)9)54-86-88(85)92(77)76-43-38-62(58-25-14-10-15-26-58)50-83(76)96(86)71-48-64(59-27-16-11-17-28-59)47-65(49-71)60-29-18-12-19-30-60/h10-56H,1-9H3/i10D,14D,15D,25D,26D
• InChIKey: RPKHCPADVQOAFN-ITBCDTCXSA-N
• XLogP: 22.40
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.47
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 176649499) is 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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(C(C)(C)C)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C#N)c(-n3c4ccccc4c4c(-c5ccccc5)cccc43)c2)c([2H])c1[2H].

What is the InChIKey of 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 RPKHCPADVQOAFN-ITBCDTCXSA-N. The full InChI is InChI=1S/C91H74BN5/c1-89(2,3)66-39-45-79-74(51-66)75-52-67(90(4,5)6)40-46-80(75)94(79)70-42-44-77-84(56-70)95(69-41-37-63(57-93)82(55-69)97-78-35-23-22-33-73(78)87-72(34-24-36-81(87)97)61-31-20-13-21-32-61)85-53-68(91(7,8)9)54-86-88(85)92(77)76-43-38-62(58-25-14-10-15-26-58)50-83(76)96(86)71-48-64(59-27-16-11-17-28-59)47-65(49-71)60-29-18-12-19-30-60/h10-56H,1-9H3/i10D,14D,15D,25D,26D.

What are the key properties of 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 1253.47 g/mol, XLogP of 22.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-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 176649499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).