About trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride
trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride (PubChem CID 87935842) has the molecular formula C20H25Cl2O2SiZr
and a molecular weight of 487.63 g/mol. Its IUPAC name is trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride |
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| PubChem CID | 87935842 |
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| Molecular Formula | C20H25Cl2O2SiZr |
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| Molecular Weight | 487.63 g/mol |
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| Exact Mass | 485.00 |
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| IUPAC Name | trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride |
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| SMILES | Cc1[cH-]c2ccccc2c1C1=C(OCCO[Si](C)(C)C)C=CC1.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C20H25O2Si.2ClH.Zr/c1-15-14-16-8-5-6-9-17(16)20(15)18-10-7-11-19(18)21-12-13-22-23(2,3)4;;;/h5-9,11,14H,10,12-13H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | ISMGSUFZZHWXFV-UHFFFAOYSA-L |
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| XLogP | -0.59 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 487.63 |
| LogP ≤ 5 | -0.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?
The IUPAC name of trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride (CID 87935842) is trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride.
What is the SMILES notation for trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?
The canonical SMILES for trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride is Cc1[cH-]c2ccccc2c1C1=C(OCCO[Si](C)(C)C)C=CC1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?
The InChIKey is ISMGSUFZZHWXFV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25O2Si.2ClH.Zr/c1-15-14-16-8-5-6-9-17(16)20(15)18-10-7-11-19(18)21-12-13-22-23(2,3)4;;;/h5-9,11,14H,10,12-13H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride?
trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride has a molecular weight of 487.63 g/mol, XLogP of -0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-(2-methyl-3H-inden-3-id-1-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy]silane;zirconium(3+);dichloride is sourced from PubChem (CID 87935842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).