3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile

C79H51BN4 — CID 155763332

About 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile

3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile (PubChem CID 155763332) has the molecular formula C79H51BN4 and a molecular weight of 1067.12 g/mol. Its IUPAC name is 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile
• PubChem CID: 155763332
• Molecular Formula: C79H51BN4
• Molecular Weight: 1067.12 g/mol
• Exact Mass: 1066.42
• IUPAC Name: 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc32)c1
• InChI: InChI=1S/C79H51BN4/c81-52-53-22-21-31-59(42-53)67-32-13-17-36-72(67)84-73-37-18-14-33-68(73)69-49-58(40-41-74(69)84)64-50-77-79-78(51-64)83(66-47-62(56-27-9-3-10-28-56)44-63(48-66)57-29-11-4-12-30-57)76-39-20-16-35-71(76)80(79)70-34-15-19-38-75(70)82(77)65-45-60(54-23-5-1-6-24-54)43-61(46-65)55-25-7-2-8-26-55/h1-51H
• InChIKey: LOMZXOCNKMEQPE-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.12
LogP ≤ 5	18.74
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 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile?

The IUPAC name of 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile (CID 155763332) is 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile.

What is the SMILES notation for 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile?

The canonical SMILES for 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile is N#Cc1cccc(-c2ccccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4cc(-c7ccccc7)cc(-c7ccccc7)c4)c4ccccc4B6c4ccccc4N5c4cc(-c5ccccc5)cc(-c5ccccc5)c4)ccc32)c1.

What is the InChIKey of 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile?

The InChIKey is LOMZXOCNKMEQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51BN4/c81-52-53-22-21-31-59(42-53)67-32-13-17-36-72(67)84-73-37-18-14-33-68(73)69-49-58(40-41-74(69)84)64-50-77-79-78(51-64)83(66-47-62(56-27-9-3-10-28-56)44-63(48-66)57-29-11-4-12-30-57)76-39-20-16-35-71(76)80(79)70-34-15-19-38-75(70)82(77)65-45-60(54-23-5-1-6-24-54)43-61(46-65)55-25-7-2-8-26-55/h1-51H.

What are the key properties of 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile?

3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile has a molecular weight of 1067.12 g/mol, XLogP of 18.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-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]phenyl]benzonitrile is sourced from PubChem (CID 155763332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).