[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane

C54H36N4SSi — CID 153496502

About [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane (PubChem CID 153496502) has the molecular formula C54H36N4SSi and a molecular weight of 801.06 g/mol. Its IUPAC name is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane
• PubChem CID: 153496502
• Molecular Formula: C54H36N4SSi
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.24
• IUPAC Name: [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c2ccccc2-c2ccccc2-c2nccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C54H36N4SSi/c1-3-19-38(20-4-1)60(39-21-5-2-6-22-39,40-23-17-18-37(36-40)57-48-30-13-14-31-49(48)58-47-29-12-11-28-46(47)56-54(57)58)51-33-16-10-26-43(51)41-24-7-8-27-44(41)52-53-45(34-35-55-52)42-25-9-15-32-50(42)59-53/h1-36H
• InChIKey: LAEXZTUJNLIMGV-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	10.91
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]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane (CID 153496502) is [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane.

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

The canonical SMILES for [3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane is c1ccc([Si](c2ccccc2)(c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c2ccccc2-c2ccccc2-c2nccc3c2sc2ccccc23)cc1.

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

The InChIKey is LAEXZTUJNLIMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4SSi/c1-3-19-38(20-4-1)60(39-21-5-2-6-22-39,40-23-17-18-37(36-40)57-48-30-13-14-31-49(48)58-47-29-12-11-28-46(47)56-54(57)58)51-33-16-10-26-43(51)41-24-7-8-27-44(41)52-53-45(34-35-55-52)42-25-9-15-32-50(42)59-53/h1-36H.

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

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane has a molecular weight of 801.06 g/mol, XLogP of 10.91, 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]-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-diphenylsilane is sourced from PubChem (CID 153496502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).