11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine

C80H57BN4 — CID 158404958

About 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine

11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine (PubChem CID 158404958) has the molecular formula C80H57BN4 and a molecular weight of 1085.18 g/mol. Its IUPAC name is 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine.

Molecular Properties

• Compound Name: 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
• PubChem CID: 158404958
• Molecular Formula: C80H57BN4
• Molecular Weight: 1085.18 g/mol
• Exact Mass: 1084.47
• IUPAC Name: 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine
• SMILES: Cc1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc(N(c5ccccc5)c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C)cc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C80H57BN4/c1-54-47-66(56-27-9-3-10-28-56)79(67(48-54)57-29-11-4-12-30-57)84-74-44-26-23-41-70(74)81-71-51-62(82(60-35-17-7-18-36-60)61-37-19-8-20-38-61)45-46-75(71)85(80-68(58-31-13-5-14-32-58)49-55(2)50-69(80)59-33-15-6-16-34-59)77-53-63(52-76(84)78(77)81)83-72-42-24-21-39-64(72)65-40-22-25-43-73(65)83/h3-53H,1-2H3
• InChIKey: NCGCSTPMBBILNU-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.18
LogP ≤ 5	19.62
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 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine?

The IUPAC name of 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine (CID 158404958) is 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine.

What is the SMILES notation for 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine?

The canonical SMILES for 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine is Cc1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc(N(c5ccccc5)c5ccccc5)ccc4N(c4c(-c5ccccc5)cc(C)cc4-c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine?

The InChIKey is NCGCSTPMBBILNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H57BN4/c1-54-47-66(56-27-9-3-10-28-56)79(67(48-54)57-29-11-4-12-30-57)84-74-44-26-23-41-70(74)81-71-51-62(82(60-35-17-7-18-36-60)61-37-19-8-20-38-61)45-46-75(71)85(80-68(58-31-13-5-14-32-58)49-55(2)50-69(80)59-33-15-6-16-34-59)77-53-63(52-76(84)78(77)81)83-72-42-24-21-39-64(72)65-40-22-25-43-73(65)83/h3-53H,1-2H3.

What are the key properties of 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine?

11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine has a molecular weight of 1085.18 g/mol, XLogP of 19.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-8,14-bis(4-methyl-2,6-diphenylphenyl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-amine is sourced from PubChem (CID 158404958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).