8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene

C43H43BN2 — CID 153497205

About 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene

8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene (PubChem CID 153497205) has the molecular formula C43H43BN2 and a molecular weight of 598.64 g/mol. Its IUPAC name is 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene.

Molecular Properties

• Compound Name: 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene
• PubChem CID: 153497205
• Molecular Formula: C43H43BN2
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.35
• IUPAC Name: 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4cccc(C5CCCCCC5)c4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C43H43BN2/c1-2-6-17-31(16-5-1)33-20-15-23-36(28-33)46-40-27-14-12-25-38(40)44-37-24-11-13-26-39(37)45(35-21-9-4-10-22-35)41-29-34(30-42(46)43(41)44)32-18-7-3-8-19-32/h4,9-15,20-32H,1-3,5-8,16-19H2
• InChIKey: CJYQFCNGOFSKMX-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	10.25
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 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene?

The IUPAC name of 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene (CID 153497205) is 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene.

What is the SMILES notation for 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene?

The canonical SMILES for 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene is c1ccc(N2c3ccccc3B3c4ccccc4N(c4cccc(C5CCCCCC5)c4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene?

The InChIKey is CJYQFCNGOFSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43BN2/c1-2-6-17-31(16-5-1)33-20-15-23-36(28-33)46-40-27-14-12-25-38(40)44-37-24-11-13-26-39(37)45(35-21-9-4-10-22-35)41-29-34(30-42(46)43(41)44)32-18-7-3-8-19-32/h4,9-15,20-32H,1-3,5-8,16-19H2.

What are the key properties of 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene?

8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene has a molecular weight of 598.64 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-cycloheptylphenyl)-11-cyclohexyl-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-nonaene is sourced from PubChem (CID 153497205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).