4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile

C107H88BN7 — CID 176649093

About 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile

4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile (PubChem CID 176649093) has the molecular formula C107H88BN7 and a molecular weight of 1490.79 g/mol. Its IUPAC name is 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile
• PubChem CID: 176649093
• Molecular Formula: C107H88BN7
• Molecular Weight: 1490.79 g/mol
• Exact Mass: 1489.77
• IUPAC Name: 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C107H88BN7/c1-104(2,3)71-40-49-94-84(56-71)85-57-72(105(4,5)6)41-50-95(85)111(94)77-46-47-88-99(61-77)112(75-44-39-68(65-109)98(60-75)115-92-37-25-21-33-82(92)83-34-22-26-38-93(83)115)101-63-79(113-96-51-42-73(106(7,8)9)58-86(96)87-59-74(107(10,11)12)43-52-97(87)113)64-102-103(101)108(88)89-48-45-76(110-90-35-23-19-31-80(90)81-32-20-24-36-91(81)110)62-100(89)114(102)78-54-69(66-27-15-13-16-28-66)53-70(55-78)67-29-17-14-18-30-67/h13-64H,1-12H3/i19D,20D,23D,24D,31D,32D,35D,36D
• InChIKey: ZNLSCZARPRFAAE-DNUYAWLESA-N
• XLogP: 26.55
• TPSA: 49.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1490.79
LogP ≤ 5	26.55
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 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

The IUPAC name of 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile (CID 176649093) is 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

The canonical SMILES for 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc(C#N)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

The InChIKey is ZNLSCZARPRFAAE-DNUYAWLESA-N. The full InChI is InChI=1S/C107H88BN7/c1-104(2,3)71-40-49-94-84(56-71)85-57-72(105(4,5)6)41-50-95(85)111(94)77-46-47-88-99(61-77)112(75-44-39-68(65-109)98(60-75)115-92-37-25-21-33-82(92)83-34-22-26-38-93(83)115)101-63-79(113-96-51-42-73(106(7,8)9)58-86(96)87-59-74(107(10,11)12)43-52-97(87)113)64-102-103(101)108(88)89-48-45-76(110-90-35-23-19-31-80(90)81-32-20-24-36-91(81)110)62-100(89)114(102)78-54-69(66-27-15-13-16-28-66)53-70(55-78)67-29-17-14-18-30-67/h13-64H,1-12H3/i19D,20D,23D,24D,31D,32D,35D,36D.

What are the key properties of 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile?

4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile has a molecular weight of 1490.79 g/mol, XLogP of 26.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,11-bis(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-17-(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(21),10,12,15(20),16,18-nonaen-8-yl]-2-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).