4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile

C105H99BN6 — CID 176649571

About 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile

4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile (PubChem CID 176649571) has the molecular formula C105H99BN6 and a molecular weight of 1461.84 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile
• PubChem CID: 176649571
• Molecular Formula: C105H99BN6
• Molecular Weight: 1461.84 g/mol
• Exact Mass: 1460.84
• IUPAC Name: 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile
• SMILES: [2H]c1c(-c2cc(-n3c4ccccc4c4ccccc43)cc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5N(c5cccc(-n6c7ccccc7c7ccccc76)c5C#N)c5cc(-c6ccc(C([2H])([2H])[2H])cc6)cc3c54)c2C#N)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C
• InChI: InChI=1S/C105H99BN6/c1-64-39-41-65(42-40-64)70-55-97-99-98(56-70)112(94-61-78(109-88-33-24-20-29-79(88)80-30-21-25-34-89(80)109)60-83(84(94)62-107)71-51-76(104(14,15)16)59-77(52-71)105(17,18)19)96-54-67(69-49-74(102(8,9)10)58-75(50-69)103(11,12)13)44-46-87(96)106(99)86-45-43-66(68-47-72(100(2,3)4)57-73(48-68)101(5,6)7)53-95(86)111(97)93-38-28-37-92(85(93)63-108)110-90-35-26-22-31-81(90)82-32-23-27-36-91(82)110/h20-61H,1-19H3/i1D3,51D,52D,59D
• InChIKey: YAQQUKSMZBQZFO-CXVNQGKQSA-N
• XLogP: 26.47
• TPSA: 63.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1461.84
LogP ≤ 5	26.47
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-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

The IUPAC name of 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile (CID 176649571) is 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile is [2H]c1c(-c2cc(-n3c4ccccc4c4ccccc43)cc(N3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4B4c5ccc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc5N(c5cccc(-n6c7ccccc7c7ccccc76)c5C#N)c5cc(-c6ccc(C([2H])([2H])[2H])cc6)cc3c54)c2C#N)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C.

What is the InChIKey of 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

The InChIKey is YAQQUKSMZBQZFO-CXVNQGKQSA-N. The full InChI is InChI=1S/C105H99BN6/c1-64-39-41-65(42-40-64)70-55-97-99-98(56-70)112(94-61-78(109-88-33-24-20-29-79(88)80-30-21-25-34-89(80)109)60-83(84(94)62-107)71-51-76(104(14,15)16)59-77(52-71)105(17,18)19)96-54-67(69-49-74(102(8,9)10)58-75(50-69)103(11,12)13)44-46-87(96)106(99)86-45-43-66(68-47-72(100(2,3)4)57-73(48-68)101(5,6)7)53-95(86)111(97)93-38-28-37-92(85(93)63-108)110-90-35-26-22-31-81(90)82-32-23-27-36-91(82)110/h20-61H,1-19H3/i1D3,51D,52D,59D.

What are the key properties of 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile?

4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile has a molecular weight of 1461.84 g/mol, XLogP of 26.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[14-(3-carbazol-9-yl-2-cyanophenyl)-5,17-bis(3,5-ditert-butylphenyl)-11-[4-(trideuteriomethyl)phenyl]-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]-6-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzonitrile is sourced from PubChem (CID 176649571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).