4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile

C113H109BN6 — CID 176649158

About 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile

4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 176649158) has the molecular formula C113H109BN6 and a molecular weight of 1567.00 g/mol. Its IUPAC name is 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
• PubChem CID: 176649158
• Molecular Formula: C113H109BN6
• Molecular Weight: 1567.00 g/mol
• Exact Mass: 1565.91
• IUPAC Name: 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C#N)c(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C113H109BN6/c1-107(2,3)74-41-51-94-88(56-74)89-57-75(108(4,5)6)42-52-95(89)116(94)82-46-50-93-102(65-82)117(81-45-37-73(68-115)98(64-81)119-99-62-78(111(13,14)15)39-47-84(99)85-48-40-79(63-100(85)119)112(16,17)18)103-66-83(118-96-53-43-76(109(7,8)9)58-90(96)91-59-77(110(10,11)12)44-54-97(91)118)67-104-105(103)114(93)92-49-38-72(69-31-25-22-26-32-69)55-101(92)120(104)106-86(70-33-27-23-28-34-70)60-80(113(19,20)21)61-87(106)71-35-29-24-30-36-71/h22-67H,1-21H3/i22D,25D,26D,31D,32D
• InChIKey: QPCCCNIZOUHMGB-MSAICTEOSA-N
• XLogP: 29.02
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1567.00
LogP ≤ 5	29.02
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-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

The IUPAC name of 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile (CID 176649158) is 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-n3c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc53)cc2N4c2ccc(C#N)c(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2)c([2H])c1[2H].

What is the InChIKey of 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

The InChIKey is QPCCCNIZOUHMGB-MSAICTEOSA-N. The full InChI is InChI=1S/C113H109BN6/c1-107(2,3)74-41-51-94-88(56-74)89-57-75(108(4,5)6)42-52-95(89)116(94)82-46-50-93-102(65-82)117(81-45-37-73(68-115)98(64-81)119-99-62-78(111(13,14)15)39-47-84(99)85-48-40-79(63-100(85)119)112(16,17)18)103-66-83(118-96-53-43-76(109(7,8)9)58-90(96)91-59-77(110(10,11)12)44-54-97(91)118)67-104-105(103)114(93)92-49-38-72(69-31-25-22-26-32-69)55-101(92)120(104)106-86(70-33-27-23-28-34-70)60-80(113(19,20)21)61-87(106)71-35-29-24-30-36-71/h22-67H,1-21H3/i22D,25D,26D,31D,32D.

What are the key properties of 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile?

4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 1567.00 g/mol, XLogP of 29.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[14-(4-tert-butyl-2,6-diphenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-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-(2,7-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 176649158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).