About [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride
[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87935817) has the molecular formula C20H23Cl2O2SiZr
and a molecular weight of 485.62 g/mol. Its IUPAC name is [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride |
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| PubChem CID | 87935817 |
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| Molecular Formula | C20H23Cl2O2SiZr |
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| Molecular Weight | 485.62 g/mol |
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| Exact Mass | 482.99 |
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| IUPAC Name | [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride |
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| SMILES | CC=C1C(C2=CC(OCO[Si](C)(C)C)=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C20H23O2Si.2ClH.Zr/c1-5-18-19-9-7-6-8-15(19)13-20(18)16-10-11-17(12-16)21-14-22-23(2,3)4;;;/h5-9,11-12H,10,14H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | CIIRLVFXWKSJQI-UHFFFAOYSA-L |
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| XLogP | -0.77 |
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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 | 5 |
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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 | 485.62 |
| LogP ≤ 5 | -0.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87935817) is [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is CC=C1C(C2=CC(OCO[Si](C)(C)C)=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is CIIRLVFXWKSJQI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H23O2Si.2ClH.Zr/c1-5-18-19-9-7-6-8-15(19)13-20(18)16-10-11-17(12-16)21-14-22-23(2,3)4;;;/h5-9,11-12H,10,14H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 485.62 g/mol, XLogP of -0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87935817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).