4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile

C82H74BN5 — CID 155763150

About 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile

4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile (PubChem CID 155763150) has the molecular formula C82H74BN5 and a molecular weight of 1140.34 g/mol. Its IUPAC name is 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile
• PubChem CID: 155763150
• Molecular Formula: C82H74BN5
• Molecular Weight: 1140.34 g/mol
• Exact Mass: 1139.60
• IUPAC Name: 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile
• SMILES: CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(C#N)cc5-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C82H74BN5/c1-79(2,3)58-45-59(80(4,5)6)48-62(47-58)86-74-33-23-20-30-67(74)83-68-31-21-24-34-75(68)87(63-49-60(81(7,8)9)46-61(50-63)82(10,11)12)77-44-56(43-76(86)78(77)83)55-36-38-73-66(40-55)64-29-19-22-32-71(64)88(73)72-37-35-52(51-84)39-65(72)57-41-69(53-25-15-13-16-26-53)85-70(42-57)54-27-17-14-18-28-54/h13-50H,1-12H3
• InChIKey: RJSJEPIVAADDSD-UHFFFAOYSA-N
• XLogP: 19.99
• TPSA: 48.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.34
LogP ≤ 5	19.99
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 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile?

The IUPAC name of 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile (CID 155763150) is 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile.

What is the SMILES notation for 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile?

The canonical SMILES for 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile is CC(C)(C)c1cc(N2c3ccccc3B3c4ccccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccc(C#N)cc5-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile?

The InChIKey is RJSJEPIVAADDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74BN5/c1-79(2,3)58-45-59(80(4,5)6)48-62(47-58)86-74-33-23-20-30-67(74)83-68-31-21-24-34-75(68)87(63-49-60(81(7,8)9)46-61(50-63)82(10,11)12)77-44-56(43-76(86)78(77)83)55-36-38-73-66(40-55)64-29-19-22-32-71(64)88(73)72-37-35-52(51-84)39-65(72)57-41-69(53-25-15-13-16-26-53)85-70(42-57)54-27-17-14-18-28-54/h13-50H,1-12H3.

What are the key properties of 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile?

4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile has a molecular weight of 1140.34 g/mol, XLogP of 19.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8,14-bis(3,5-ditert-butylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]-3-(2,6-diphenyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 155763150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).