11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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

C49H41BN2 — CID 153497525

About 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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

11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 153497525) has the molecular formula C49H41BN2 and a molecular weight of 668.69 g/mol. Its IUPAC name is 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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: 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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: 153497525
• Molecular Formula: C49H41BN2
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.34
• IUPAC Name: 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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: Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccccc6)cc5)ccc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C49H41BN2/c1-34-21-28-42(29-22-34)52-45-20-12-11-19-43(45)50-44-31-39(38-25-23-37(24-26-38)35-13-5-2-6-14-35)27-30-46(44)51(41-17-9-4-10-18-41)47-32-40(33-48(52)49(47)50)36-15-7-3-8-16-36/h2,4-6,9-14,17-33,36H,3,7-8,15-16H2,1H3
• InChIKey: SWCAPDBISXOYCA-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	11.46
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 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 153497525) is 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc(-c6ccccc6)cc5)ccc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 SWCAPDBISXOYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41BN2/c1-34-21-28-42(29-22-34)52-45-20-12-11-19-43(45)50-44-31-39(38-25-23-37(24-26-38)35-13-5-2-6-14-35)27-30-46(44)51(41-17-9-4-10-18-41)47-32-40(33-48(52)49(47)50)36-15-7-3-8-16-36/h2,4-6,9-14,17-33,36H,3,7-8,15-16H2,1H3.

What are the key properties of 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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?

11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 668.69 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-(4-phenylphenyl)-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 153497525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).