[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane

C49H42N2OSSi2 — CID 140920086

About [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane

[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane (PubChem CID 140920086) has the molecular formula C49H42N2OSSi2 and a molecular weight of 763.13 g/mol. Its IUPAC name is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane.

Molecular Properties

• Compound Name: [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane
• PubChem CID: 140920086
• Molecular Formula: C49H42N2OSSi2
• Molecular Weight: 763.13 g/mol
• Exact Mass: 762.26
• IUPAC Name: [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane
• SMILES: CC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2[Si]3(C)C)ccc1-c1cccc2c1nc1sc3ccccc3n12
• InChI: InChI=1S/C49H42N2OSSi2/c1-49(2,3)38-32-35(30-31-36(38)37-22-16-24-40-46(37)50-48-51(40)39-23-12-14-26-42(39)53-48)55(33-18-8-6-9-19-33,34-20-10-7-11-21-34)45-29-17-28-44-47(45)52-41-25-13-15-27-43(41)54(44,4)5/h6-32H,1-5H3
• InChIKey: BIVHXJGYMXJUKN-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 26.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.13
LogP ≤ 5	8.97
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 [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane?

The IUPAC name of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane (CID 140920086) is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane.

What is the SMILES notation for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane?

The canonical SMILES for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane is CC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2[Si]3(C)C)ccc1-c1cccc2c1nc1sc3ccccc3n12.

What is the InChIKey of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane?

The InChIKey is BIVHXJGYMXJUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2OSSi2/c1-49(2,3)38-32-35(30-31-36(38)37-22-16-24-40-46(37)50-48-51(40)39-23-12-14-26-42(39)53-48)55(33-18-8-6-9-19-33,34-20-10-7-11-21-34)45-29-17-28-44-47(45)52-41-25-13-15-27-43(41)54(44,4)5/h6-32H,1-5H3.

What are the key properties of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane?

[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane has a molecular weight of 763.13 g/mol, XLogP of 8.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-diphenylsilane is sourced from PubChem (CID 140920086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).