2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile

C37H24BN3 — CID 177263477

About 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile

2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile (PubChem CID 177263477) has the molecular formula C37H24BN3 and a molecular weight of 521.43 g/mol. Its IUPAC name is 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile
• PubChem CID: 177263477
• Molecular Formula: C37H24BN3
• Molecular Weight: 521.43 g/mol
• Exact Mass: 521.21
• IUPAC Name: 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile
• SMILES: N#Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1-c1ccccc1
• InChI: InChI=1S/C37H24BN3/c39-25-27-22-23-29(24-30(27)26-12-3-1-4-13-26)41-34-19-10-8-17-32(34)38-31-16-7-9-18-33(31)40(28-14-5-2-6-15-28)35-20-11-21-36(41)37(35)38/h1-24H
• InChIKey: MPEYGBNDSAEXTC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile?

The IUPAC name of 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile (CID 177263477) is 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile.

What is the SMILES notation for 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile?

The canonical SMILES for 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile is N#Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cccc2c43)cc1-c1ccccc1.

What is the InChIKey of 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile?

The InChIKey is MPEYGBNDSAEXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24BN3/c39-25-27-22-23-29(24-30(27)26-12-3-1-4-13-26)41-34-19-10-8-17-32(34)38-31-16-7-9-18-33(31)40(28-14-5-2-6-15-28)35-20-11-21-36(41)37(35)38/h1-24H.

What are the key properties of 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile?

2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile has a molecular weight of 521.43 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(14-phenyl-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-8-yl)benzonitrile is sourced from PubChem (CID 177263477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).