11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C40H39BN2 — CID 153497253

About 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153497253) has the molecular formula C40H39BN2 and a molecular weight of 558.58 g/mol. Its IUPAC name is 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 153497253
• Molecular Formula: C40H39BN2
• Molecular Weight: 558.58 g/mol
• Exact Mass: 558.32
• IUPAC Name: 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CCc1ccc2c(c1)B1c3cc(CC)ccc3N(c3ccccc3)c3cc(C4CCCCC4)cc(c31)N2c1ccccc1
• InChI: InChI=1S/C40H39BN2/c1-3-28-20-22-36-34(24-28)41-35-25-29(4-2)21-23-37(35)43(33-18-12-7-13-19-33)39-27-31(30-14-8-5-9-15-30)26-38(40(39)41)42(36)32-16-10-6-11-17-32/h6-7,10-13,16-27,30H,3-5,8-9,14-15H2,1-2H3
• InChIKey: QKGOUAFAAOTXHV-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.58
LogP ≤ 5	8.94
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-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 153497253) is 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CCc1ccc2c(c1)B1c3cc(CC)ccc3N(c3ccccc3)c3cc(C4CCCCC4)cc(c31)N2c1ccccc1.

What is the InChIKey of 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is QKGOUAFAAOTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39BN2/c1-3-28-20-22-36-34(24-28)41-35-25-29(4-2)21-23-37(35)43(33-18-12-7-13-19-33)39-27-31(30-14-8-5-9-15-30)26-38(40(39)41)42(36)32-16-10-6-11-17-32/h6-7,10-13,16-27,30H,3-5,8-9,14-15H2,1-2H3.

What are the key properties of 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 558.58 g/mol, XLogP of 8.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-4,18-diethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153497253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).