benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane

C49H34BN5SSi — CID 153474082

About benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane

benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane (PubChem CID 153474082) has the molecular formula C49H34BN5SSi and a molecular weight of 763.81 g/mol. Its IUPAC name is benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane.

Molecular Properties

• Compound Name: benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane
• PubChem CID: 153474082
• Molecular Formula: C49H34BN5SSi
• Molecular Weight: 763.81 g/mol
• Exact Mass: 763.24
• IUPAC Name: benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane
• SMILES: c1ccc(N2B3N(c4cccc([Si](c5ccccc5)(c5ccccc5)c5cccc6c5sc5nc7ccccc7n56)c4)c4ccccc4N3c3ccccc32)cc1
• InChI: InChI=1S/C49H34BN5SSi/c1-4-18-35(19-5-1)53-42-28-12-14-30-44(42)55-45-31-15-13-29-43(45)54(50(53)55)36-20-16-25-39(34-36)57(37-21-6-2-7-22-37,38-23-8-3-9-24-38)47-33-17-32-46-48(47)56-49-51-40-26-10-11-27-41(40)52(46)49/h1-34H
• InChIKey: MLXLWBRKQXZHOV-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 27.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.81
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane?

The IUPAC name of benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane (CID 153474082) is benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane.

What is the SMILES notation for benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane?

The canonical SMILES for benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane is c1ccc(N2B3N(c4cccc([Si](c5ccccc5)(c5ccccc5)c5cccc6c5sc5nc7ccccc7n56)c4)c4ccccc4N3c3ccccc32)cc1.

What is the InChIKey of benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane?

The InChIKey is MLXLWBRKQXZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34BN5SSi/c1-4-18-35(19-5-1)53-42-28-12-14-30-44(42)55-45-31-15-13-29-43(45)54(50(53)55)36-20-16-25-39(34-36)57(37-21-6-2-7-22-37,38-23-8-3-9-24-38)47-33-17-32-46-48(47)56-49-51-40-26-10-11-27-41(40)52(46)49/h1-34H.

What are the key properties of benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane?

benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane has a molecular weight of 763.81 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzimidazolo[2,1-b][1,3]benzothiazol-4-yl-diphenyl-[3-(7-phenyl-[1,3,2]benzodiazaborolo[2,1-b][1,3,2]benzodiazaborol-5-yl)phenyl]silane is sourced from PubChem (CID 153474082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).