8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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

C51H38BN5 — CID 158476503

About 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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

8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 158476503) has the molecular formula C51H38BN5 and a molecular weight of 731.71 g/mol. Its IUPAC name is 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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: 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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: 158476503
• Molecular Formula: C51H38BN5
• Molecular Weight: 731.71 g/mol
• Exact Mass: 731.32
• IUPAC Name: 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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: CC(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)c1
• InChI: InChI=1S/C51H38BN5/c1-34(2)35-29-30-53-44(33-35)36-25-27-45-41(31-36)52-42-32-37(51-54-43-21-12-13-22-47(43)57(51)40-19-10-5-11-20-40)26-28-46(42)56(39-17-8-4-9-18-39)49-24-14-23-48(50(49)52)55(45)38-15-6-3-7-16-38/h3-34H,1-2H3
• InChIKey: NSQACPWVIQDMJO-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.71
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 158476503) is 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 CC(C)c1ccnc(-c2ccc3c(c2)B2c4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4N(c4ccccc4)c4cccc(c42)N3c2ccccc2)c1.

What is the InChIKey of 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 NSQACPWVIQDMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38BN5/c1-34(2)35-29-30-53-44(33-35)36-25-27-45-41(31-36)52-42-32-37(51-54-43-21-12-13-22-47(43)57(51)40-19-10-5-11-20-40)26-28-46(42)56(39-17-8-4-9-18-39)49-24-14-23-48(50(49)52)55(45)38-15-6-3-7-16-38/h3-34H,1-2H3.

What are the key properties of 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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?

8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 731.71 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-4-(1-phenylbenzimidazol-2-yl)-18-(4-propan-2-yl-2-pyridinyl)-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 158476503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).