About bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride
bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride (PubChem CID 21113431) has the molecular formula C47H54Cl2SiZr
and a molecular weight of 809.17 g/mol. Its IUPAC name is bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride |
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| PubChem CID | 21113431 |
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| Molecular Formula | C47H54Cl2SiZr |
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| Molecular Weight | 809.17 g/mol |
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| Exact Mass | 806.24 |
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| IUPAC Name | bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride |
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| SMILES | Cc1[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c2c1[Si](C)(c1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12)C1CCCCC1.[Cl-].[Cl-].[Zr+4] |
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| InChI | InChI=1S/C47H54Si.2ClH.Zr/c1-31-29-35-15-13-19-40(33-21-25-37(26-22-33)46(3,4)5)42(35)44(31)48(9,39-17-11-10-12-18-39)45-32(2)30-36-16-14-20-41(43(36)45)34-23-27-38(28-24-34)47(6,7)8;;;/h13-16,19-30,39H,10-12,17-18H2,1-9H3;2*1H;/q-2;;;+4/p-2 |
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| InChIKey | DIZTYNXRPVGBFK-UHFFFAOYSA-L |
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| XLogP | 6.51 |
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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 | 5 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 809.17 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', '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)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
The IUPAC name of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride (CID 21113431) is bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride.
What is the SMILES notation for bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
The canonical SMILES for bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride is Cc1[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c2c1[Si](C)(c1c(C)[cH-]c2cccc(-c3ccc(C(C)(C)C)cc3)c12)C1CCCCC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
The InChIKey is DIZTYNXRPVGBFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H54Si.2ClH.Zr/c1-31-29-35-15-13-19-40(33-21-25-37(26-22-33)46(3,4)5)42(35)44(31)48(9,39-17-11-10-12-18-39)45-32(2)30-36-16-14-20-41(43(36)45)34-23-27-38(28-24-34)47(6,7)8;;;/h13-16,19-30,39H,10-12,17-18H2,1-9H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride?
bis[7-(4-tert-butylphenyl)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride has a molecular weight of 809.17 g/mol, XLogP of 6.51, 5 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)-2-methyl-3H-inden-3-id-1-yl]-cyclohexyl-methylsilane;zirconium(4+);dichloride is sourced from PubChem (CID 21113431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).