6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine

C49H35B2N5 — CID 140937543

About 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine

6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine (PubChem CID 140937543) has the molecular formula C49H35B2N5 and a molecular weight of 715.48 g/mol. Its IUPAC name is 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine.

Molecular Properties

• Compound Name: 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine
• PubChem CID: 140937543
• Molecular Formula: C49H35B2N5
• Molecular Weight: 715.48 g/mol
• Exact Mass: 715.31
• IUPAC Name: 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine
• SMILES: c1ccc(B2c3ccccc3B(c3ccccc3)N(c3ccc4nc5n(-c6ccccc6)c6ccccc6n5c4c3)c3ccccc3N2c2ccccc2)cc1
• InChI: InChI=1S/C49H35B2N5/c1-5-19-36(20-6-1)50-41-27-13-14-28-42(41)51(37-21-7-2-8-22-37)56(47-32-18-17-31-46(47)55(50)39-25-11-4-12-26-39)40-33-34-43-48(35-40)54-45-30-16-15-29-44(45)53(49(54)52-43)38-23-9-3-10-24-38/h1-35H
• InChIKey: REYMZXFCODCLDL-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 28.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.48
LogP ≤ 5	8.63
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 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine?

The IUPAC name of 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine (CID 140937543) is 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine.

What is the SMILES notation for 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine?

The canonical SMILES for 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine is c1ccc(B2c3ccccc3B(c3ccccc3)N(c3ccc4nc5n(-c6ccccc6)c6ccccc6n5c4c3)c3ccccc3N2c2ccccc2)cc1.

What is the InChIKey of 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine?

The InChIKey is REYMZXFCODCLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35B2N5/c1-5-19-36(20-6-1)50-41-27-13-14-28-42(41)51(37-21-7-2-8-22-37)56(47-32-18-17-31-46(47)55(50)39-25-11-4-12-26-39)40-33-34-43-48(35-40)54-45-30-16-15-29-44(45)53(49(54)52-43)38-23-9-3-10-24-38/h1-35H.

What are the key properties of 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine?

6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine has a molecular weight of 715.48 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,12-triphenyl-5-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzo[c][1,6,2,5]benzodiazadiborocine is sourced from PubChem (CID 140937543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).