About 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 139695694) has the molecular formula C41H39FN4OSi
and a molecular weight of 650.87 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 139695694 |
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| Molecular Formula | C41H39FN4OSi |
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| Molecular Weight | 650.87 g/mol |
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| Exact Mass | 650.29 |
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| IUPAC Name | 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | C[Si](C)(C)CCOCn1cc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c(-c2ccc(F)cc2)n1 |
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| InChI | InChI=1S/C41H39FN4OSi/c1-48(2,3)26-25-47-30-45-28-37(40(44-45)31-19-22-36(42)23-20-31)32-21-24-38-39(27-32)46(29-43-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-24,27-29H,25-26,30H2,1-3H3 |
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| InChIKey | CSMLBWRKTYLBKD-UHFFFAOYSA-N |
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| XLogP | 9.86 |
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| TPSA | 44.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.87 |
| LogP ≤ 5 | 9.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 139695694) is 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1cc(-c2ccc3ncn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CSMLBWRKTYLBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39FN4OSi/c1-48(2,3)26-25-47-30-45-28-37(40(44-45)31-19-22-36(42)23-20-31)32-21-24-38-39(27-32)46(29-43-38)41(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-24,27-29H,25-26,30H2,1-3H3.
What are the key properties of 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 650.87 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-4-(3-tritylbenzimidazol-5-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 139695694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).