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

C95H82BN5 — CID 176649009

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

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile (PubChem CID 176649009) has the molecular formula C95H82BN5 and a molecular weight of 1316.62 g/mol. Its IUPAC name is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile
• PubChem CID: 176649009
• Molecular Formula: C95H82BN5
• Molecular Weight: 1316.62 g/mol
• Exact Mass: 1315.74
• IUPAC Name: 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile
• SMILES: [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)ccc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1cccc(-n2c3ccccc3c3ccccc32)c1C#N
• InChI: InChI=1S/C95H82BN5/c1-92(2,3)66-45-42-60(43-46-66)65-53-88-90-89(54-65)101(91-75(61-28-15-13-16-29-61)56-69(95(10,11)12)57-76(91)62-30-17-14-18-31-62)87-58-70(98-80-36-23-19-32-71(80)72-33-20-24-37-81(72)98)47-49-79(87)96(90)78-48-44-63(64-50-67(93(4,5)6)55-68(51-64)94(7,8)9)52-86(78)100(88)85-41-27-40-84(77(85)59-97)99-82-38-25-21-34-73(82)74-35-22-26-39-83(74)99/h13-58H,1-12H3/i19D,20D,23D,24D,32D,33D,36D,37D,42D,43D,45D,46D
• InChIKey: HZXSFQJLRXZWIJ-OZYKWHJYSA-N
• XLogP: 23.69
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1316.62
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile?

The IUPAC name of 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile (CID 176649009) is 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile.

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

The canonical SMILES for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile is [2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)ccc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1cccc(-n2c3ccccc3c3ccccc32)c1C#N.

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

The InChIKey is HZXSFQJLRXZWIJ-OZYKWHJYSA-N. The full InChI is InChI=1S/C95H82BN5/c1-92(2,3)66-45-42-60(43-46-66)65-53-88-90-89(54-65)101(91-75(61-28-15-13-16-29-61)56-69(95(10,11)12)57-76(91)62-30-17-14-18-31-62)87-58-70(98-80-36-23-19-32-71(80)72-33-20-24-37-81(72)98)47-49-79(87)96(90)78-48-44-63(64-50-67(93(4,5)6)55-68(51-64)94(7,8)9)52-86(78)100(88)85-41-27-40-84(77(85)59-97)99-82-38-25-21-34-73(82)74-35-22-26-39-83(74)99/h13-58H,1-12H3/i19D,20D,23D,24D,32D,33D,36D,37D,42D,43D,45D,46D.

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

2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile has a molecular weight of 1316.62 g/mol, XLogP of 23.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14-(4-tert-butyl-2,6-diphenylphenyl)-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)-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]-6-carbazol-9-ylbenzonitrile is sourced from PubChem (CID 176649009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).