About [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane
[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane (PubChem CID 140919970) has the molecular formula C47H36N2OS2Si
and a molecular weight of 737.04 g/mol. Its IUPAC name is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane.
Molecular Properties
| Compound Name | [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane |
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| PubChem CID | 140919970 |
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| Molecular Formula | C47H36N2OS2Si |
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| Molecular Weight | 737.04 g/mol |
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| Exact Mass | 736.20 |
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| IUPAC Name | [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane |
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| SMILES | CC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2S3)ccc1-c1cccc2c1nc1sc3ccccc3n12 |
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| InChI | InChI=1S/C47H36N2OS2Si/c1-47(2,3)36-30-33(28-29-34(36)35-20-14-22-38-44(35)48-46-49(38)37-21-10-12-24-40(37)52-46)53(31-16-6-4-7-17-31,32-18-8-5-9-19-32)43-27-15-26-42-45(43)50-39-23-11-13-25-41(39)51-42/h4-30H,1-3H3 |
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| InChIKey | OKJTUKONWJRJDU-UHFFFAOYSA-N |
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| XLogP | 10.30 |
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| TPSA | 26.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 737.04 |
| LogP ≤ 5 | 10.30 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane?
The IUPAC name of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane (CID 140919970) is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane.
What is the SMILES notation for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane?
The canonical SMILES for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane is CC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2S3)ccc1-c1cccc2c1nc1sc3ccccc3n12.
What is the InChIKey of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane?
The InChIKey is OKJTUKONWJRJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2OS2Si/c1-47(2,3)36-30-33(28-29-34(36)35-20-14-22-38-44(35)48-46-49(38)37-21-10-12-24-40(37)52-46)53(31-16-6-4-7-17-31,32-18-8-5-9-19-32)43-27-15-26-42-45(43)50-39-23-11-13-25-41(39)51-42/h4-30H,1-3H3.
What are the key properties of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane?
[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-phenoxathiin-4-yl-diphenylsilane has a molecular weight of 737.04 g/mol, XLogP of 10.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-phenoxathiin-4-yl-diphenylsilane is sourced from PubChem (CID 140919970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).