About bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane
bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane (PubChem CID 141266546) has the molecular formula C56H70Cl2Si
and a molecular weight of 842.17 g/mol. Its IUPAC name is bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane.
Molecular Properties
| Compound Name | bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane |
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| PubChem CID | 141266546 |
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| Molecular Formula | C56H70Cl2Si |
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| Molecular Weight | 842.17 g/mol |
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| Exact Mass | 840.46 |
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| IUPAC Name | bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane |
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| SMILES | CC1(CC2=C([Si](C)(C)C3=C(CC4(C)CCCCC4)C(Cl)c4cccc(-c5ccc(C(C)(C)C)cc5)c43)c3c(-c4ccc(C(C)(C)C)cc4)cccc3C2Cl)CCCCC1 |
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| InChI | InChI=1S/C56H70Cl2Si/c1-53(2,3)39-27-23-37(24-28-39)41-19-17-21-43-47(41)51(45(49(43)57)35-55(7)31-13-11-14-32-55)59(9,10)52-46(36-56(8)33-15-12-16-34-56)50(58)44-22-18-20-42(48(44)52)38-25-29-40(30-26-38)54(4,5)6/h17-30,49-50H,11-16,31-36H2,1-10H3 |
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| InChIKey | UPGBVNRPZYHFHE-UHFFFAOYSA-N |
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| XLogP | 17.92 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 842.17 |
| LogP ≤ 5 | 17.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane?
The IUPAC name of bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane (CID 141266546) is bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane.
What is the SMILES notation for bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane?
The canonical SMILES for bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane is CC1(CC2=C([Si](C)(C)C3=C(CC4(C)CCCCC4)C(Cl)c4cccc(-c5ccc(C(C)(C)C)cc5)c43)c3c(-c4ccc(C(C)(C)C)cc4)cccc3C2Cl)CCCCC1.
What is the InChIKey of bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane?
The InChIKey is UPGBVNRPZYHFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70Cl2Si/c1-53(2,3)39-27-23-37(24-28-39)41-19-17-21-43-47(41)51(45(49(43)57)35-55(7)31-13-11-14-32-55)59(9,10)52-46(36-56(8)33-15-12-16-34-56)50(58)44-22-18-20-42(48(44)52)38-25-29-40(30-26-38)54(4,5)6/h17-30,49-50H,11-16,31-36H2,1-10H3.
What are the key properties of bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane?
bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane has a molecular weight of 842.17 g/mol, XLogP of 17.92, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[7-(4-tert-butylphenyl)-3-chloro-2-[(1-methylcyclohexyl)methyl]-3H-inden-1-yl]-dimethylsilane is sourced from PubChem (CID 141266546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).