About 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride
2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87935965) has the molecular formula C25H27Cl2OSiZr
and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride |
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| PubChem CID | 87935965 |
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| Molecular Formula | C25H27Cl2OSiZr |
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| Molecular Weight | 533.71 g/mol |
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| Exact Mass | 531.03 |
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| IUPAC Name | 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride |
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| SMILES | CC=c1ccc2c(c1C1=CC(CCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C25H27OSi.2ClH.Zr/c1-5-19-12-13-23-22-9-7-6-8-20(22)17-24(23)25(19)21-11-10-18(16-21)14-15-26-27(2,3)4;;;/h5-10,12-13,16H,11,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | XQCMCYJKAQUAHN-UHFFFAOYSA-L |
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| XLogP | -1.25 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.71 |
| LogP ≤ 5 | -1.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87935965) is 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride is CC=c1ccc2c(c1C1=CC(CCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is XQCMCYJKAQUAHN-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27OSi.2ClH.Zr/c1-5-19-12-13-23-22-9-7-6-8-20(22)17-24(23)25(19)21-11-10-18(16-21)14-15-26-27(2,3)4;;;/h5-10,12-13,16H,11,14-15H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride?
2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 533.71 g/mol, XLogP of -1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]ethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87935965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).