[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane

C60H54N2OSSi — CID 140920051

About [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane

[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane (PubChem CID 140920051) has the molecular formula C60H54N2OSSi and a molecular weight of 879.26 g/mol. Its IUPAC name is [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
• PubChem CID: 140920051
• Molecular Formula: C60H54N2OSSi
• Molecular Weight: 879.26 g/mol
• Exact Mass: 878.37
• IUPAC Name: [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane
• SMILES: CC(C)(C)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(C(C)(C)C)c(-c3cccc4c3sc3nc5ccccc5n34)c2)cc1-c1cccc2c1Oc1ccccc1C2(C)C
• InChI: InChI=1S/C60H54N2OSSi/c1-58(2,3)47-35-33-41(37-45(47)43-25-19-28-50-55(43)63-54-32-18-15-27-49(54)60(50,7)8)65(39-21-11-9-12-22-39,40-23-13-10-14-24-40)42-34-36-48(59(4,5)6)46(38-42)44-26-20-31-53-56(44)64-57-61-51-29-16-17-30-52(51)62(53)57/h9-38H,1-8H3
• InChIKey: URYBHYZBMCUDKU-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 26.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.26
LogP ≤ 5	13.44
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-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane?

The IUPAC name of [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane (CID 140920051) is [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane.

What is the SMILES notation for [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane?

The canonical SMILES for [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane is CC(C)(C)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc(C(C)(C)C)c(-c3cccc4c3sc3nc5ccccc5n34)c2)cc1-c1cccc2c1Oc1ccccc1C2(C)C.

What is the InChIKey of [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane?

The InChIKey is URYBHYZBMCUDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54N2OSSi/c1-58(2,3)47-35-33-41(37-45(47)43-25-19-28-50-55(43)63-54-32-18-15-27-49(54)60(50,7)8)65(39-21-11-9-12-22-39,40-23-13-10-14-24-40)42-34-36-48(59(4,5)6)46(38-42)44-26-20-31-53-56(44)64-57-61-51-29-16-17-30-52(51)62(53)57/h9-38H,1-8H3.

What are the key properties of [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane?

[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane has a molecular weight of 879.26 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-tert-butylphenyl]-[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane is sourced from PubChem (CID 140920051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).