11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C46H49BN2 — CID 156625078

About 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 156625078) has the molecular formula C46H49BN2 and a molecular weight of 640.72 g/mol. Its IUPAC name is 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 156625078
• Molecular Formula: C46H49BN2
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.40
• IUPAC Name: 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(C4CCCCC4)ccc1B3c1ccccc1N2c1cccc(C2CCCCC2)c1
• InChI: InChI=1S/C46H49BN2/c1-46(2,3)36-30-43-45-44(31-36)49(38-23-15-20-34(28-38)32-16-7-4-8-17-32)41-25-14-13-24-39(41)47(45)40-27-26-35(33-18-9-5-10-19-33)29-42(40)48(43)37-21-11-6-12-22-37/h6,11-15,20-33H,4-5,7-10,16-19H2,1-3H3
• InChIKey: MHQYQVRDTJPCGG-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	11.16
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-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 156625078) is 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)N(c1ccccc1)c1cc(C4CCCCC4)ccc1B3c1ccccc1N2c1cccc(C2CCCCC2)c1.

What is the InChIKey of 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is MHQYQVRDTJPCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49BN2/c1-46(2,3)36-30-43-45-44(31-36)49(38-23-15-20-34(28-38)32-16-7-4-8-17-32)41-25-14-13-24-39(41)47(45)40-27-26-35(33-18-9-5-10-19-33)29-42(40)48(43)37-21-11-6-12-22-37/h6,11-15,20-33H,4-5,7-10,16-19H2,1-3H3.

What are the key properties of 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 640.72 g/mol, XLogP of 11.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-cyclohexyl-14-(3-cyclohexylphenyl)-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 156625078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).