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]-3-[3-(trifluoromethyl)phenyl]benzonitrile

C56H34BF3N4 — CID 155763388

About 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile

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]-3-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155763388) has the molecular formula C56H34BF3N4 and a molecular weight of 830.72 g/mol. Its IUPAC name is 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile
• PubChem CID: 155763388
• Molecular Formula: C56H34BF3N4
• Molecular Weight: 830.72 g/mol
• Exact Mass: 830.28
• IUPAC Name: 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)ccc32)c(-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C56H34BF3N4/c58-56(59,60)40-15-13-14-38(31-40)44-30-36(35-61)26-28-49(44)64-48-23-10-7-20-43(48)45-32-37(27-29-50(45)64)39-33-53-55-54(34-39)63(42-18-5-2-6-19-42)52-25-12-9-22-47(52)57(55)46-21-8-11-24-51(46)62(53)41-16-3-1-4-17-41/h1-34H
• InChIKey: XGSROZIOCBSSGU-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 35.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.72
LogP ≤ 5	13.09
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 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile?

The IUPAC name of 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile (CID 155763388) is 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile.

What is the SMILES notation for 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile?

The canonical SMILES for 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc(-c4cc5c6c(c4)N(c4ccccc4)c4ccccc4B6c4ccccc4N5c4ccccc4)ccc32)c(-c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile?

The InChIKey is XGSROZIOCBSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34BF3N4/c58-56(59,60)40-15-13-14-38(31-40)44-30-36(35-61)26-28-49(44)64-48-23-10-7-20-43(48)45-32-37(27-29-50(45)64)39-33-53-55-54(34-39)63(42-18-5-2-6-19-42)52-25-12-9-22-47(52)57(55)46-21-8-11-24-51(46)62(53)41-16-3-1-4-17-41/h1-34H.

What are the key properties of 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile?

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]-3-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 830.72 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-3-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155763388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).