11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C54H43BN2 — CID 153497237

About 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 153497237) has the molecular formula C54H43BN2 and a molecular weight of 730.76 g/mol. Its IUPAC name is 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 153497237
• Molecular Formula: C54H43BN2
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.35
• IUPAC Name: 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5ccccc5)c5cc(C6CCCCC6)cc3c54)cc2)cc1
• InChI: InChI=1S/C54H43BN2/c1-6-16-38(17-7-1)42-26-30-47(31-27-42)57-51-35-44(40-20-10-3-11-21-40)29-33-49(51)55-48-32-28-43(39-18-8-2-9-19-39)34-50(48)56(46-24-14-5-15-25-46)52-36-45(37-53(57)54(52)55)41-22-12-4-13-23-41/h1-3,5-11,14-21,24-37,41H,4,12-13,22-23H2
• InChIKey: XWCUXZMODSEKRQ-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	12.82
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-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 153497237) is 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc(N3c4cc(-c5ccccc5)ccc4B4c5ccc(-c6ccccc6)cc5N(c5ccccc5)c5cc(C6CCCCC6)cc3c54)cc2)cc1.

What is the InChIKey of 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is XWCUXZMODSEKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43BN2/c1-6-16-38(17-7-1)42-26-30-47(31-27-42)57-51-35-44(40-20-10-3-11-21-40)29-33-49(51)55-48-32-28-43(39-18-8-2-9-19-39)34-50(48)56(46-24-14-5-15-25-46)52-36-45(37-53(57)54(52)55)41-22-12-4-13-23-41/h1-3,5-11,14-21,24-37,41H,4,12-13,22-23H2.

What are the key properties of 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 730.76 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-5,8,17-triphenyl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 153497237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).