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

C113H92BN7 — CID 176649314

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

2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (PubChem CID 176649314) has the molecular formula C113H92BN7 and a molecular weight of 1578.96 g/mol. Its IUPAC name is 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 176649314
• Molecular Formula: C113H92BN7
• Molecular Weight: 1578.96 g/mol
• Exact Mass: 1577.88
• IUPAC Name: 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4ccc(C#N)c(N5c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)ccc6B6c7ccc(-n8c9ccc(C(C)(C)C)cc9c9cc(C(C)(C)C)ccc98)cc7N(c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c7cc(-n8c9ccc(C(C)(C)C)cc9c9cc(C(C)(C)C)ccc98)cc5c76)c4)c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C113H92BN7/c1-110(2,3)77-42-52-99-90(60-77)91-61-78(111(4,5)6)43-53-100(91)117(99)82-47-50-94-105(65-82)120(84-57-75(71-30-18-14-19-31-71)56-76(58-84)72-32-20-15-21-33-72)107-67-85(119-101-54-44-79(112(7,8)9)62-92(101)93-63-80(113(10,11)12)45-55-102(93)119)68-108-109(107)114(94)95-51-48-83(116-96-37-25-22-34-86(96)87-35-23-26-38-97(87)116)66-106(95)121(108)103-64-81(46-40-74(103)69-115)118-98-39-27-24-36-88(98)89-49-41-73(59-104(89)118)70-28-16-13-17-29-70/h13-68H,1-12H3/i13D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,34D,35D,36D,37D,38D,39D,41D,49D,59D
• InChIKey: QHELKRRRWMGZJC-BCMVHTAQSA-N
• XLogP: 28.22
• TPSA: 49.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1578.96
LogP ≤ 5	28.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile (CID 176649314) is 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile.

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

The canonical SMILES for 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4ccc(C#N)c(N5c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)ccc6B6c7ccc(-n8c9ccc(C(C)(C)C)cc9c9cc(C(C)(C)C)ccc98)cc7N(c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c7cc(-n8c9ccc(C(C)(C)C)cc9c9cc(C(C)(C)C)ccc98)cc5c76)c4)c3c2[2H])c([2H])c1[2H].

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

The InChIKey is QHELKRRRWMGZJC-BCMVHTAQSA-N. The full InChI is InChI=1S/C113H92BN7/c1-110(2,3)77-42-52-99-90(60-77)91-61-78(111(4,5)6)43-53-100(91)117(99)82-47-50-94-105(65-82)120(84-57-75(71-30-18-14-19-31-71)56-76(58-84)72-32-20-15-21-33-72)107-67-85(119-101-54-44-79(112(7,8)9)62-92(101)93-63-80(113(10,11)12)45-55-102(93)119)68-108-109(107)114(94)95-51-48-83(116-96-37-25-22-34-86(96)87-35-23-26-38-97(87)116)66-106(95)121(108)103-64-81(46-40-74(103)69-115)118-98-39-27-24-36-88(98)89-49-41-73(59-104(89)118)70-28-16-13-17-29-70/h13-68H,1-12H3/i13D,16D,17D,22D,23D,24D,25D,26D,27D,28D,29D,34D,35D,36D,37D,38D,39D,41D,49D,59D.

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

2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 1578.96 g/mol, XLogP of 28.22, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11,17-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-5-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 176649314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).