4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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

C97H77BN6 — CID 176649135

About 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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 176649135) has the molecular formula C97H77BN6 and a molecular weight of 1345.59 g/mol. Its IUPAC name is 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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: 176649135
• Molecular Formula: C97H77BN6
• Molecular Weight: 1345.59 g/mol
• Exact Mass: 1344.68
• IUPAC Name: 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-c1cc2c3c(c1)N(c1ccc(C#N)c(-n4c5ccccc5c5ccccc54)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1cc(-c3cccc(C(C)(C)C)c3)ccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C97H77BN6/c1-95(2,3)68-30-24-29-63(50-68)64-40-46-89-82(53-64)98-81-45-44-72(100-87-47-41-69(96(4,5)6)54-79(87)80-55-70(97(7,8)9)42-48-88(80)100)57-91(81)101(71-43-39-65(60-99)90(56-71)104-85-37-22-18-33-77(85)78-34-19-23-38-86(78)104)92-58-74(102-83-35-20-16-31-75(83)76-32-17-21-36-84(76)102)59-93(94(92)98)103(89)73-51-66(61-25-12-10-13-26-61)49-67(52-73)62-27-14-11-15-28-62/h10-59H,1-9H3/i16D,17D,20D,21D,31D,32D,35D,36D
• InChIKey: DMIJGUNZLUOXEO-ZVOPMRDESA-N
• XLogP: 23.83
• TPSA: 45.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.59
LogP ≤ 5	23.83
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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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 176649135) is 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-c1cc2c3c(c1)N(c1ccc(C#N)c(-n4c5ccccc5c5ccccc54)c1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B3c1cc(-c3cccc(C(C)(C)C)c3)ccc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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 DMIJGUNZLUOXEO-ZVOPMRDESA-N. The full InChI is InChI=1S/C97H77BN6/c1-95(2,3)68-30-24-29-63(50-68)64-40-46-89-82(53-64)98-81-45-44-72(100-87-47-41-69(96(4,5)6)54-79(87)80-55-70(97(7,8)9)42-48-88(80)100)57-91(81)101(71-43-39-65(60-99)90(56-71)104-85-37-22-18-33-77(85)78-34-19-23-38-86(78)104)92-58-74(102-83-35-20-16-31-75(83)76-32-17-21-36-84(76)102)59-93(94(92)98)103(89)73-51-66(61-25-12-10-13-26-61)49-67(52-73)62-27-14-11-15-28-62/h10-59H,1-9H3/i16D,17D,20D,21D,31D,32D,35D,36D.

What are the key properties of 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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 1345.59 g/mol, XLogP of 23.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-(3-tert-butylphenyl)-5-(3,6-ditert-butylcarbazol-9-yl)-14-(3,5-diphenylphenyl)-11-(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 176649135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).