11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C38H32BF3N2 — CID 158876752

About 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 158876752) has the molecular formula C38H32BF3N2 and a molecular weight of 584.49 g/mol. Its IUPAC name is 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 158876752
• Molecular Formula: C38H32BF3N2
• Molecular Weight: 584.49 g/mol
• Exact Mass: 584.26
• IUPAC Name: 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(C(F)(F)F)cc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C38H32BF3N2/c1-25-15-19-29(20-16-25)43-33-13-7-5-11-31(33)39-32-12-6-8-14-34(32)44(30-21-17-28(18-22-30)38(40,41)42)36-24-27(23-35(43)37(36)39)26-9-3-2-4-10-26/h5-8,11-24,26H,2-4,9-10H2,1H3
• InChIKey: NYXNSTUCUUMWTQ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	9.14
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-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 158876752) is 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is Cc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(C(F)(F)F)cc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is NYXNSTUCUUMWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32BF3N2/c1-25-15-19-29(20-16-25)43-33-13-7-5-11-31(33)39-32-12-6-8-14-34(32)44(30-21-17-28(18-22-30)38(40,41)42)36-24-27(23-35(43)37(36)39)26-9-3-2-4-10-26/h5-8,11-24,26H,2-4,9-10H2,1H3.

What are the key properties of 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 584.49 g/mol, XLogP of 9.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-8-(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 158876752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).