11-cyclohexyl-5,17-dimethoxy-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

C38H35BN2O2 — CID 153497208

About 11-cyclohexyl-5,17-dimethoxy-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-5,17-dimethoxy-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 153497208) has the molecular formula C38H35BN2O2 and a molecular weight of 562.52 g/mol. Its IUPAC name is 11-cyclohexyl-5,17-dimethoxy-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-5,17-dimethoxy-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: 153497208
• Molecular Formula: C38H35BN2O2
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.28
• IUPAC Name: 11-cyclohexyl-5,17-dimethoxy-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: COc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccc(OC)cc1N3c1ccccc1
• InChI: InChI=1S/C38H35BN2O2/c1-42-30-18-20-32-34(24-30)40(28-14-8-4-9-15-28)36-22-27(26-12-6-3-7-13-26)23-37-38(36)39(32)33-21-19-31(43-2)25-35(33)41(37)29-16-10-5-11-17-29/h4-5,8-11,14-26H,3,6-7,12-13H2,1-2H3
• InChIKey: NLCQRRPYSFZANA-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-5,17-dimethoxy-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-5,17-dimethoxy-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 153497208) is 11-cyclohexyl-5,17-dimethoxy-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-5,17-dimethoxy-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-5,17-dimethoxy-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 COc1ccc2c(c1)N(c1ccccc1)c1cc(C3CCCCC3)cc3c1B2c1ccc(OC)cc1N3c1ccccc1.

What is the InChIKey of 11-cyclohexyl-5,17-dimethoxy-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 NLCQRRPYSFZANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BN2O2/c1-42-30-18-20-32-34(24-30)40(28-14-8-4-9-15-28)36-22-27(26-12-6-3-7-13-26)23-37-38(36)39(32)33-21-19-31(43-2)25-35(33)41(37)29-16-10-5-11-17-29/h4-5,8-11,14-26H,3,6-7,12-13H2,1-2H3.

What are the key properties of 11-cyclohexyl-5,17-dimethoxy-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-5,17-dimethoxy-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 562.52 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-5,17-dimethoxy-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 153497208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).