[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane

C55H39BN4OSi — CID 140937477

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane (PubChem CID 140937477) has the molecular formula C55H39BN4OSi and a molecular weight of 810.84 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane
• PubChem CID: 140937477
• Molecular Formula: C55H39BN4OSi
• Molecular Weight: 810.84 g/mol
• Exact Mass: 810.30
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane
• SMILES: c1ccc(B2c3ccccc3Oc3c(cccc3[Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccccc5n5c6ccccc6nc45)c3)N2c2ccccc2)cc1
• InChI: InChI=1S/C55H39BN4OSi/c1-5-21-40(22-6-1)56-46-31-13-18-37-52(46)61-54-51(60(56)41-23-7-2-8-24-41)36-20-38-53(54)62(43-26-9-3-10-27-43,44-28-11-4-12-29-44)45-30-19-25-42(39-45)58-49-34-16-17-35-50(49)59-48-33-15-14-32-47(48)57-55(58)59/h1-39H
• InChIKey: LXLAOXMAUIEPAL-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 34.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.84
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane (CID 140937477) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane is c1ccc(B2c3ccccc3Oc3c(cccc3[Si](c3ccccc3)(c3ccccc3)c3cccc(-n4c5ccccc5n5c6ccccc6nc45)c3)N2c2ccccc2)cc1.

What is the InChIKey of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane?

The InChIKey is LXLAOXMAUIEPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39BN4OSi/c1-5-21-40(22-6-1)56-46-31-13-18-37-52(46)61-54-51(60(56)41-23-7-2-8-24-41)36-20-38-53(54)62(43-26-9-3-10-27-43,44-28-11-4-12-29-44)45-30-19-25-42(39-45)58-49-34-16-17-35-50(49)59-48-33-15-14-32-47(48)57-55(58)59/h1-39H.

What are the key properties of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane?

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane has a molecular weight of 810.84 g/mol, XLogP of 8.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-(5,6-diphenylbenzo[c][5,1,2]benzoxazaborepin-1-yl)-diphenylsilane is sourced from PubChem (CID 140937477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).