14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C46H37BN2 — CID 156625043

About 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 156625043) has the molecular formula C46H37BN2 and a molecular weight of 628.63 g/mol. Its IUPAC name is 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 156625043
• Molecular Formula: C46H37BN2
• Molecular Weight: 628.63 g/mol
• Exact Mass: 628.30
• IUPAC Name: 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1ccc2c(c1)B1c3ccccc3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cc(C(C)C)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C46H37BN2/c1-31(2)35-29-44-46-45(30-35)49(39-27-36(33-15-7-4-8-16-33)26-37(28-39)34-17-9-5-10-18-34)42-22-14-13-21-40(42)47(46)41-25-32(3)23-24-43(41)48(44)38-19-11-6-12-20-38/h4-31H,1-3H3
• InChIKey: SRIHESKGCOUVMO-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 156625043) is 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is Cc1ccc2c(c1)B1c3ccccc3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cc(C(C)C)cc(c31)N2c1ccccc1.

What is the InChIKey of 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is SRIHESKGCOUVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37BN2/c1-31(2)35-29-44-46-45(30-35)49(39-27-36(33-15-7-4-8-16-33)26-37(28-39)34-17-9-5-10-18-34)42-22-14-13-21-40(42)47(46)41-25-32(3)23-24-43(41)48(44)38-19-11-6-12-20-38/h4-31H,1-3H3.

What are the key properties of 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 628.63 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3,5-diphenylphenyl)-4-methyl-8-phenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 156625043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).