3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile

C57H33BN6 — CID 155763037

About 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile

3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile (PubChem CID 155763037) has the molecular formula C57H33BN6 and a molecular weight of 812.75 g/mol. Its IUPAC name is 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile.

Molecular Properties

• Compound Name: 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile
• PubChem CID: 155763037
• Molecular Formula: C57H33BN6
• Molecular Weight: 812.75 g/mol
• Exact Mass: 812.29
• IUPAC Name: 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)ccc32)c1
• InChI: InChI=1S/C57H33BN6/c1-61-42-29-38(36-60)28-41(31-42)46-30-37(35-59)24-26-51(46)64-50-21-11-8-18-45(50)47-32-39(25-27-52(47)64)40-33-55-57-56(34-40)63(44-16-6-3-7-17-44)54-23-13-10-20-49(54)58(57)48-19-9-12-22-53(48)62(55)43-14-4-2-5-15-43/h2-34H
• InChIKey: KSODSZLDUYFZGH-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 63.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.75
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile?

The IUPAC name of 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile (CID 155763037) is 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile.

What is the SMILES notation for 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile?

The canonical SMILES for 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)ccc32)c1.

What is the InChIKey of 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile?

The InChIKey is KSODSZLDUYFZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33BN6/c1-61-42-29-38(36-60)28-41(31-42)46-30-37(35-59)24-26-51(46)64-50-21-11-8-18-45(50)47-32-39(25-27-52(47)64)40-33-55-57-56(34-40)63(44-16-6-3-7-17-44)54-23-13-10-20-49(54)58(57)48-19-9-12-22-53(48)62(55)43-14-4-2-5-15-43/h2-34H.

What are the key properties of 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile?

3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile has a molecular weight of 812.75 g/mol, XLogP of 12.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyano-5-isocyanophenyl)-4-[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]benzonitrile is sourced from PubChem (CID 155763037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).