2-(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)-3-isocyanobenzonitrile

C38H23BN4 — CID 164971850

About 2-(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)-3-isocyanobenzonitrile

2-(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)-3-isocyanobenzonitrile (PubChem CID 164971850) has the molecular formula C38H23BN4 and a molecular weight of 546.44 g/mol. Its IUPAC name is 2-(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)-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-(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)-3-isocyanobenzonitrile
• PubChem CID: 164971850
• Molecular Formula: C38H23BN4
• Molecular Weight: 546.44 g/mol
• Exact Mass: 546.20
• IUPAC Name: 2-(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)-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C38H23BN4/c1-41-32-20-12-13-26(25-40)37(32)27-23-35-38-36(24-27)43(29-16-6-3-7-17-29)34-22-11-9-19-31(34)39(38)30-18-8-10-21-33(30)42(35)28-14-4-2-5-15-28/h2-24H
• InChIKey: KIEYJZLJPBMUHJ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-(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)-3-isocyanobenzonitrile?

The IUPAC name of 2-(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)-3-isocyanobenzonitrile (CID 164971850) is 2-(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)-3-isocyanobenzonitrile.

What is the SMILES notation for 2-(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)-3-isocyanobenzonitrile?

The canonical SMILES for 2-(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)-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 2-(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)-3-isocyanobenzonitrile?

The InChIKey is KIEYJZLJPBMUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BN4/c1-41-32-20-12-13-26(25-40)37(32)27-23-35-38-36(24-27)43(29-16-6-3-7-17-29)34-22-11-9-19-31(34)39(38)30-18-8-10-21-33(30)42(35)28-14-4-2-5-15-28/h2-24H.

What are the key properties of 2-(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)-3-isocyanobenzonitrile?

2-(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)-3-isocyanobenzonitrile has a molecular weight of 546.44 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-3-isocyanobenzonitrile is sourced from PubChem (CID 164971850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).