11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C48H39BN2 — CID 153497305

About 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153497305) has the molecular formula C48H39BN2 and a molecular weight of 654.67 g/mol. Its IUPAC name is 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 153497305
• Molecular Formula: C48H39BN2
• Molecular Weight: 654.67 g/mol
• Exact Mass: 654.32
• IUPAC Name: 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccccc5N(c5ccccc5)c5cc(C6CCCCC6)cc3c54)c2)cc1
• InChI: InChI=1S/C48H39BN2/c1-5-16-34(17-6-1)37-22-15-25-41(30-37)51-45-31-38(35-18-7-2-8-19-35)28-29-43(45)49-42-26-13-14-27-44(42)50(40-23-11-4-12-24-40)46-32-39(33-47(51)48(46)49)36-20-9-3-10-21-36/h1-2,4-8,11-19,22-33,36H,3,9-10,20-21H2
• InChIKey: JHMMZILZNLLXJL-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.67
LogP ≤ 5	11.15
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-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153497305) is 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(-c2cccc(N3c4cc(-c5ccccc5)ccc4B4c5ccccc5N(c5ccccc5)c5cc(C6CCCCC6)cc3c54)c2)cc1.

What is the InChIKey of 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is JHMMZILZNLLXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39BN2/c1-5-16-34(17-6-1)37-22-15-25-41(30-37)51-45-31-38(35-18-7-2-8-19-35)28-29-43(45)49-42-26-13-14-27-44(42)50(40-23-11-4-12-24-40)46-32-39(33-47(51)48(46)49)36-20-9-3-10-21-36/h1-2,4-8,11-19,22-33,36H,3,9-10,20-21H2.

What are the key properties of 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 654.67 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-5,14-diphenyl-8-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153497305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).