11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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

C53H41BN2 — CID 153497223

About 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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 153497223) has the molecular formula C53H41BN2 and a molecular weight of 716.74 g/mol. Its IUPAC name is 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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: 153497223
• Molecular Formula: C53H41BN2
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.34
• IUPAC Name: 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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: Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C53H41BN2/c1-34-19-26-42(27-20-34)56-47-18-9-8-17-45(47)54-46-31-39(43-28-23-38-22-21-36-13-10-14-37-24-29-44(43)52(38)51(36)37)25-30-48(46)55(41-15-6-3-7-16-41)49-32-40(33-50(56)53(49)54)35-11-4-2-5-12-35/h3,6-10,13-33,35H,2,4-5,11-12H2,1H3
• InChIKey: XXXHSWONGAVLBW-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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 153497223) is 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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 Cc1ccc(N2c3ccccc3B3c4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4N(c4ccccc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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 XXXHSWONGAVLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41BN2/c1-34-19-26-42(27-20-34)56-47-18-9-8-17-45(47)54-46-31-39(43-28-23-38-22-21-36-13-10-14-37-24-29-44(43)52(38)51(36)37)25-30-48(46)55(41-15-6-3-7-16-41)49-32-40(33-50(56)53(49)54)35-11-4-2-5-12-35/h3,6-10,13-33,35H,2,4-5,11-12H2,1H3.

What are the key properties of 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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 716.74 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-14-(4-methylphenyl)-8-phenyl-4-pyren-1-yl-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 153497223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).