About [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium
[3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium (PubChem CID 87884197) has the molecular formula C27H39Cl2Si2Zr-
and a molecular weight of 581.91 g/mol. Its IUPAC name is [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium.
Molecular Properties
| Compound Name | [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium |
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| PubChem CID | 87884197 |
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| Molecular Formula | C27H39Cl2Si2Zr- |
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| Molecular Weight | 581.91 g/mol |
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| Exact Mass | 579.10 |
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| IUPAC Name | [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium |
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| SMILES | CCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl |
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| InChI | InChI=1S/C27H39Si2.2ClH.Zr/c1-11-19-14-20-12-13-25(27(2,3)4)26(24(20)15-19)21-16-22(28(5,6)7)18-23(17-21)29(8,9)10;;;/h12-18H,11H2,1-10H3;2*1H;/q-1;;;+2/p-2 |
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| InChIKey | XUWDUZLARWZPBN-UHFFFAOYSA-L |
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| XLogP | 8.55 |
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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 | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.91 |
| LogP ≤ 5 | 8.55 |
| 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 [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium?
The IUPAC name of [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium (CID 87884197) is [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium.
What is the SMILES notation for [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium?
The canonical SMILES for [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium is CCc1cc2c(-c3cc([Si](C)(C)C)cc([Si](C)(C)C)c3)c(C(C)(C)C)ccc2[cH-]1.Cl[Zr]Cl.
What is the InChIKey of [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium?
The InChIKey is XUWDUZLARWZPBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H39Si2.2ClH.Zr/c1-11-19-14-20-12-13-25(27(2,3)4)26(24(20)15-19)21-16-22(28(5,6)7)18-23(17-21)29(8,9)10;;;/h12-18H,11H2,1-10H3;2*1H;/q-1;;;+2/p-2.
What are the key properties of [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium?
[3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium has a molecular weight of 581.91 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-tert-butyl-2-ethyl-1H-inden-1-id-4-yl)-5-trimethylsilylphenyl]-trimethylsilane;dichlorozirconium is sourced from PubChem (CID 87884197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).