11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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

C39H37BN2 — CID 153497418

About 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 153497418) has the molecular formula C39H37BN2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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: 153497418
• Molecular Formula: C39H37BN2
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.30
• IUPAC Name: 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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: Cc1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cc(C4CCCCC4)cc(c31)N2c1cc(C)ccc1C
• InChI: InChI=1S/C39H37BN2/c1-26-19-21-35-33(22-26)40-32-16-10-11-17-34(32)41(31-14-8-5-9-15-31)37-24-30(29-12-6-4-7-13-29)25-38(39(37)40)42(35)36-23-27(2)18-20-28(36)3/h5,8-11,14-25,29H,4,6-7,12-13H2,1-3H3
• InChIKey: HMRQJFKCLGYUST-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	8.74
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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 153497418) is 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 Cc1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cc(C4CCCCC4)cc(c31)N2c1cc(C)ccc1C.

What is the InChIKey of 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 HMRQJFKCLGYUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37BN2/c1-26-19-21-35-33(22-26)40-32-16-10-11-17-34(32)41(31-14-8-5-9-15-31)37-24-30(29-12-6-4-7-13-29)25-38(39(37)40)42(35)36-23-27(2)18-20-28(36)3/h5,8-11,14-25,29H,4,6-7,12-13H2,1-3H3.

What are the key properties of 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 544.55 g/mol, XLogP of 8.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-8-(2,5-dimethylphenyl)-4-methyl-14-phenyl-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 153497418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).