2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile

C97H77BN6 — CID 176649134

About 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile (PubChem CID 176649134) has the molecular formula C97H77BN6 and a molecular weight of 1353.63 g/mol. Its IUPAC name is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile
• PubChem CID: 176649134
• Molecular Formula: C97H77BN6
• Molecular Weight: 1353.63 g/mol
• Exact Mass: 1352.73
• IUPAC Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-n2c3ccccc3c3ccccc32)ccc1C#N
• InChI: InChI=1S/C97H77BN6/c1-95(2,3)66-50-65(51-67(53-66)96(4,5)6)63-45-48-80-89(52-63)103(88-56-69(46-44-64(88)60-99)100-82-38-22-16-32-72(82)73-33-17-23-39-83(73)100)91-58-71(102-86-42-26-20-36-76(86)77-37-21-27-43-87(77)102)59-92-93(91)98(80)81-49-47-70(101-84-40-24-18-34-74(84)75-35-19-25-41-85(75)101)57-90(81)104(92)94-78(61-28-12-10-13-29-61)54-68(97(7,8)9)55-79(94)62-30-14-11-15-31-62/h10-59H,1-9H3/i18D,19D,20D,21D,24D,25D,26D,27D,34D,35D,36D,37D,40D,41D,42D,43D
• InChIKey: KJODHBAEGDSARF-DXQOAIJMSA-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	1353.63
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 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile?

The IUPAC name of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile (CID 176649134) is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile.

What is the SMILES notation for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile?

The canonical SMILES for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1cc(-n2c3ccccc3c3ccccc32)ccc1C#N.

What is the InChIKey of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile?

The InChIKey is KJODHBAEGDSARF-DXQOAIJMSA-N. The full InChI is InChI=1S/C97H77BN6/c1-95(2,3)66-50-65(51-67(53-66)96(4,5)6)63-45-48-80-89(52-63)103(88-56-69(46-44-64(88)60-99)100-82-38-22-16-32-72(82)73-33-17-23-39-83(73)100)91-58-71(102-86-42-26-20-36-76(86)77-37-21-27-43-87(77)102)59-92-93(91)98(80)81-49-47-70(101-84-40-24-18-34-74(84)75-35-19-25-41-85(75)101)57-90(81)104(92)94-78(61-28-12-10-13-29-61)54-68(97(7,8)9)55-79(94)62-30-14-11-15-31-62/h10-59H,1-9H3/i18D,19D,20D,21D,24D,25D,26D,27D,34D,35D,36D,37D,40D,41D,42D,43D.

What are the key properties of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile?

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile has a molecular weight of 1353.63 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 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-5-(3,5-ditert-butylphenyl)-11,17-bis(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]-4-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).