[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane

C50H34N2S2Si — CID 164778065

About [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane

[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane (PubChem CID 164778065) has the molecular formula C50H34N2S2Si and a molecular weight of 755.06 g/mol. Its IUPAC name is [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane.

Molecular Properties

• Compound Name: [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane
• PubChem CID: 164778065
• Molecular Formula: C50H34N2S2Si
• Molecular Weight: 755.06 g/mol
• Exact Mass: 754.19
• IUPAC Name: [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane
• SMILES: c1ccc([Si](c2ccccc2)(c2cccc(-c3ccc4nc5n(c4c3)-c3ccccc3CS5)c2)c2cccc(-c3cccc4sc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C50H34N2S2Si/c1-3-17-38(18-4-1)55(39-19-5-2-6-20-39,41-22-12-16-36(31-41)42-24-13-27-48-49(42)43-23-8-10-26-47(43)54-48)40-21-11-15-34(30-40)35-28-29-44-46(32-35)52-45-25-9-7-14-37(45)33-53-50(52)51-44/h1-32H,33H2
• InChIKey: GLMRRWWMZXXFCA-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 17.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.06
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane?

The IUPAC name of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane (CID 164778065) is [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane.

What is the SMILES notation for [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane?

The canonical SMILES for [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane is c1ccc([Si](c2ccccc2)(c2cccc(-c3ccc4nc5n(c4c3)-c3ccccc3CS5)c2)c2cccc(-c3cccc4sc5ccccc5c34)c2)cc1.

What is the InChIKey of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane?

The InChIKey is GLMRRWWMZXXFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S2Si/c1-3-17-38(18-4-1)55(39-19-5-2-6-20-39,41-22-12-16-36(31-41)42-24-13-27-48-49(42)43-23-8-10-26-47(43)54-48)40-21-11-15-34(30-40)35-28-29-44-46(32-35)52-45-25-9-7-14-37(45)33-53-50(52)51-44/h1-32H,33H2.

What are the key properties of [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane?

[3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane has a molecular weight of 755.06 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5H-benzimidazolo[1,2-a][3,1]benzothiazin-10-yl)phenyl]-(3-dibenzothiophen-1-ylphenyl)-diphenylsilane is sourced from PubChem (CID 164778065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).