11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C43H28BN5 — CID 160682530

About 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 160682530) has the molecular formula C43H28BN5 and a molecular weight of 625.54 g/mol. Its IUPAC name is 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 160682530
• Molecular Formula: C43H28BN5
• Molecular Weight: 625.54 g/mol
• Exact Mass: 625.24
• IUPAC Name: 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6n6c7ccccc7nc56)cc2c43)cc1
• InChI: InChI=1S/C43H28BN5/c1-3-15-29(16-4-1)46-35-22-10-7-19-32(35)44-33-20-8-11-23-36(33)47(30-17-5-2-6-18-30)41-28-31(27-40(46)42(41)44)48-38-25-13-14-26-39(38)49-37-24-12-9-21-34(37)45-43(48)49/h1-28H
• InChIKey: FAZHIVOVNHZCCE-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 28.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.54
LogP ≤ 5	8.51
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 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 160682530) is 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6n6c7ccccc7nc56)cc2c43)cc1.

What is the InChIKey of 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is FAZHIVOVNHZCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28BN5/c1-3-15-29(16-4-1)46-35-22-10-7-19-32(35)44-33-20-8-11-23-36(33)47(30-17-5-2-6-18-30)41-28-31(27-40(46)42(41)44)48-38-25-13-14-26-39(38)49-37-24-12-9-21-34(37)45-43(48)49/h1-28H.

What are the key properties of 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 625.54 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 160682530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).