[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane

C49H34N4SSi — CID 140953469

About [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane

[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane (PubChem CID 140953469) has the molecular formula C49H34N4SSi and a molecular weight of 738.99 g/mol. Its IUPAC name is [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane.

Molecular Properties

• Compound Name: [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane
• PubChem CID: 140953469
• Molecular Formula: C49H34N4SSi
• Molecular Weight: 738.99 g/mol
• Exact Mass: 738.23
• IUPAC Name: [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane
• SMILES: Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)nc2ccccc21
• InChI: InChI=1S/C49H34N4SSi/c1-52-42-23-10-9-22-41(42)51-49(52)33-15-14-20-36(31-33)55(34-16-4-2-5-17-34,35-18-6-3-7-19-35)37-26-27-38-39-28-29-45-47(40-21-8-11-24-44(40)54-45)48(39)53(43(38)32-37)46-25-12-13-30-50-46/h2-32H,1H3
• InChIKey: QYSOIIRVWVMHOP-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.99
LogP ≤ 5	9.48
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-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane?

The IUPAC name of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane (CID 140953469) is [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane.

What is the SMILES notation for [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane?

The canonical SMILES for [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane is Cn1c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3ccc4c5ccc6sc7ccccc7c6c5n(-c5ccccn5)c4c3)c2)nc2ccccc21.

What is the InChIKey of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane?

The InChIKey is QYSOIIRVWVMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4SSi/c1-52-42-23-10-9-22-41(42)51-49(52)33-15-14-20-36(31-33)55(34-16-4-2-5-17-34,35-18-6-3-7-19-35)37-26-27-38-39-28-29-45-47(40-21-8-11-24-44(40)54-45)48(39)53(43(38)32-37)46-25-12-13-30-50-46/h2-32H,1H3.

What are the key properties of [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane?

[3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane has a molecular weight of 738.99 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1-methylbenzimidazol-2-yl)phenyl]-diphenyl-(12-pyridin-2-yl-[1]benzothiolo[3,2-a]carbazol-10-yl)silane is sourced from PubChem (CID 140953469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).