11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C62H47BN2 — CID 149302949

About 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 149302949) has the molecular formula C62H47BN2 and a molecular weight of 830.88 g/mol. Its IUPAC name is 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 149302949
• Molecular Formula: C62H47BN2
• Molecular Weight: 830.88 g/mol
• Exact Mass: 830.38
• IUPAC Name: 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4-c4ccccc4)c4cc(C5CCCCC5)cc(c42)N3c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C62H47BN2/c1-4-18-42(19-5-1)46-34-37-59-56(39-46)63-55-29-15-17-31-58(55)65(57-30-16-14-26-51(57)44-22-8-3-9-23-44)61-41-48(43-20-6-2-7-21-43)40-60(62(61)63)64(59)49-35-32-45(33-36-49)54-38-47-24-10-11-25-50(47)52-27-12-13-28-53(52)54/h1,3-5,8-19,22-41,43H,2,6-7,20-21H2
• InChIKey: XXCVLGPNXVUQRI-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.88
LogP ≤ 5	15.12
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-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 149302949) is 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4-c4ccccc4)c4cc(C5CCCCC5)cc(c42)N3c2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc1.

What is the InChIKey of 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is XXCVLGPNXVUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN2/c1-4-18-42(19-5-1)46-34-37-59-56(39-46)63-55-29-15-17-31-58(55)65(57-30-16-14-26-51(57)44-22-8-3-9-23-44)61-41-48(43-20-6-2-7-21-43)40-60(62(61)63)64(59)49-35-32-45(33-36-49)54-38-47-24-10-11-25-50(47)52-27-12-13-28-53(52)54/h1,3-5,8-19,22-41,43H,2,6-7,20-21H2.

What are the key properties of 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 830.88 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-8-(4-phenanthren-9-ylphenyl)-4-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 149302949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).