2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile

C79H67BN4 — CID 176649296

About 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile

2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (PubChem CID 176649296) has the molecular formula C79H67BN4 and a molecular weight of 1096.32 g/mol. Its IUPAC name is 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• PubChem CID: 176649296
• Molecular Formula: C79H67BN4
• Molecular Weight: 1096.32 g/mol
• Exact Mass: 1095.63
• IUPAC Name: 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)ccc2C#N)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C79H67BN4/c1-77(2,3)59-41-58(42-60(46-59)78(4,5)6)56-35-39-66-72(45-56)83(70-40-36-54(51-23-13-10-14-24-51)43-65(70)53-27-17-12-18-28-53)74-47-61(79(7,8)9)48-75-76(74)80(66)67-38-34-55(52-25-15-11-16-26-52)44-73(67)84(75)71-49-62(37-33-57(71)50-81)82-68-31-21-19-29-63(68)64-30-20-22-32-69(64)82/h10-49H,1-9H3/i11D,15D,16D,19D,20D,21D,22D,25D,26D,29D,30D,31D,32D
• InChIKey: PIGKVKMUWSPGGH-FDVHWNTCSA-N
• XLogP: 19.30
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.32
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The IUPAC name of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile (CID 176649296) is 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The canonical SMILES for 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)N(c2cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)ccc2C#N)c2cc(C(C)(C)C)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2N4c2ccc(-c3ccccc3)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

The InChIKey is PIGKVKMUWSPGGH-FDVHWNTCSA-N. The full InChI is InChI=1S/C79H67BN4/c1-77(2,3)59-41-58(42-60(46-59)78(4,5)6)56-35-39-66-72(45-56)83(70-40-36-54(51-23-13-10-14-24-51)43-65(70)53-27-17-12-18-28-53)74-47-61(79(7,8)9)48-75-76(74)80(66)67-38-34-55(52-25-15-11-16-26-52)44-73(67)84(75)71-49-62(37-33-57(71)50-81)82-68-31-21-19-29-63(68)64-30-20-22-32-69(64)82/h10-49H,1-9H3/i11D,15D,16D,19D,20D,21D,22D,25D,26D,29D,30D,31D,32D.

What are the key properties of 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile?

2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile has a molecular weight of 1096.32 g/mol, XLogP of 19.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-tert-butyl-17-(3,5-ditert-butylphenyl)-14-(2,4-diphenylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-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-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 176649296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).