About [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone
[5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 10768161) has the molecular formula C28H27BrN2OSi
and a molecular weight of 515.53 g/mol. Its IUPAC name is [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.
Molecular Properties
| Compound Name | [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone |
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| PubChem CID | 10768161 |
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| Molecular Formula | C28H27BrN2OSi |
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| Molecular Weight | 515.53 g/mol |
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| Exact Mass | 514.11 |
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| IUPAC Name | [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone |
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| SMILES | Cc1ccc(C(=O)c2ccc(Cc3[nH]c(Br)cc3-c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1 |
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| InChI | InChI=1S/C28H27BrN2OSi/c1-19-5-9-22(10-6-19)28(32)25-14-13-23(30-25)17-26-24(18-27(29)31-26)21-11-7-20(8-12-21)15-16-33(2,3)4/h5-14,18,30-31H,17H2,1-4H3 |
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| InChIKey | OXRYFIGYDIKSMK-UHFFFAOYSA-N |
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| XLogP | 7.13 |
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| TPSA | 48.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.53 |
| LogP ≤ 5 | 7.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone (CID 10768161) is [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(Cc3[nH]c(Br)cc3-c3ccc(C#C[Si](C)(C)C)cc3)[nH]2)cc1.
What is the InChIKey of [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is OXRYFIGYDIKSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN2OSi/c1-19-5-9-22(10-6-19)28(32)25-14-13-23(30-25)17-26-24(18-27(29)31-26)21-11-7-20(8-12-21)15-16-33(2,3)4/h5-14,18,30-31H,17H2,1-4H3.
What are the key properties of [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone?
[5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 515.53 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-bromo-3-[4-(2-trimethylsilylethynyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 10768161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).