2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C64H40BN7 — CID 155763395

About 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155763395) has the molecular formula C64H40BN7 and a molecular weight of 917.89 g/mol. Its IUPAC name is 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• PubChem CID: 155763395
• Molecular Formula: C64H40BN7
• Molecular Weight: 917.89 g/mol
• Exact Mass: 917.34
• IUPAC Name: 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
• SMILES: N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)ccc21
• InChI: InChI=1S/C64H40BN7/c66-41-47-37-45(64-68-62(42-19-5-1-6-20-42)67-63(69-64)43-21-7-2-8-22-43)34-35-54(47)72-55-30-16-13-27-50(55)51-38-44(33-36-56(51)72)46-39-59-61-60(40-46)71(49-25-11-4-12-26-49)58-32-18-15-29-53(58)65(61)52-28-14-17-31-57(52)70(59)48-23-9-3-10-24-48/h1-40H
• InChIKey: DGULSGCNSCVAIG-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.89
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The IUPAC name of 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155763395) is 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

What is the SMILES notation for 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The canonical SMILES for 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(-c3cc4c5c(c3)N(c3ccccc3)c3ccccc3B5c3ccccc3N4c3ccccc3)ccc21.

What is the InChIKey of 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

The InChIKey is DGULSGCNSCVAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40BN7/c66-41-47-37-45(64-68-62(42-19-5-1-6-20-42)67-63(69-64)43-21-7-2-8-22-43)34-35-54(47)72-55-30-16-13-27-50(55)51-38-44(33-36-56(51)72)46-39-59-61-60(40-46)71(49-25-11-4-12-26-49)58-32-18-15-29-53(58)65(61)52-28-14-17-31-57(52)70(59)48-23-9-3-10-24-48/h1-40H.

What are the key properties of 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?

2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 917.89 g/mol, XLogP of 13.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8,14-diphenyl-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]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155763395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).