bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane

C50H32N4S2Si — CID 153462934

About bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane

bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane (PubChem CID 153462934) has the molecular formula C50H32N4S2Si and a molecular weight of 781.05 g/mol. Its IUPAC name is bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane
• PubChem CID: 153462934
• Molecular Formula: C50H32N4S2Si
• Molecular Weight: 781.05 g/mol
• Exact Mass: 780.18
• IUPAC Name: bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-c3ccc4nc5sc6ccccc6n5c4c3)c2)c2cccc(-c3ccc4nc5sc6ccccc6n5c4c3)c2)cc1
• InChI: InChI=1S/C50H32N4S2Si/c1-3-15-37(16-4-1)57(38-17-5-2-6-18-38,39-19-11-13-33(29-39)35-25-27-41-45(31-35)53-43-21-7-9-23-47(43)55-49(53)51-41)40-20-12-14-34(30-40)36-26-28-42-46(32-36)54-44-22-8-10-24-48(44)56-50(54)52-42/h1-32H
• InChIKey: PQGBLMZKFWDSEP-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 34.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.05
LogP ≤ 5	10.43
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 bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane?

The IUPAC name of bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane (CID 153462934) is bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane.

What is the SMILES notation for bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane?

The canonical SMILES for bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane is c1ccc([Si](c2ccccc2)(c2cccc(-c3ccc4nc5sc6ccccc6n5c4c3)c2)c2cccc(-c3ccc4nc5sc6ccccc6n5c4c3)c2)cc1.

What is the InChIKey of bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane?

The InChIKey is PQGBLMZKFWDSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4S2Si/c1-3-15-37(16-4-1)57(38-17-5-2-6-18-38,39-19-11-13-33(29-39)35-25-27-41-45(31-35)53-43-21-7-9-23-47(43)55-49(53)51-41)40-20-12-14-34(30-40)36-26-28-42-46(32-36)54-44-22-8-10-24-48(44)56-50(54)52-42/h1-32H.

What are the key properties of bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane?

bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane has a molecular weight of 781.05 g/mol, XLogP of 10.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane is sourced from PubChem (CID 153462934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).