About 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride
2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936057) has the molecular formula C21H25Cl2O2SiZr
and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride |
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| PubChem CID | 87936057 |
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| Molecular Formula | C21H25Cl2O2SiZr |
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| Molecular Weight | 499.65 g/mol |
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| Exact Mass | 497.00 |
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| IUPAC Name | 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride |
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| SMILES | CC=C1C(C2=CC(OCCO[Si](C)(C)C)=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C21H25O2Si.2ClH.Zr/c1-5-19-20-9-7-6-8-16(20)15-21(19)17-10-11-18(14-17)22-12-13-23-24(2,3)4;;;/h5-9,11,14H,10,12-13H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | MHFDOEKCZUQHSF-UHFFFAOYSA-L |
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| XLogP | -0.73 |
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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 | 27 |
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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 | 499.65 |
| LogP ≤ 5 | -0.73 |
| 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 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87936057) is 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride is CC=C1C(C2=CC(OCCO[Si](C)(C)C)=CC2)=[C-]c2ccccc21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is MHFDOEKCZUQHSF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25O2Si.2ClH.Zr/c1-5-19-20-9-7-6-8-16(20)15-21(19)17-10-11-18(14-17)22-12-13-23-24(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 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride?
2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 499.65 g/mol, XLogP of -0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylidene-1H-inden-1-id-2-yl)cyclopenta-1,4-dien-1-yl]oxyethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).