About cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride
cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride (PubChem CID 87935797) has the molecular formula C27H36Cl2OSi2Zr-2
and a molecular weight of 594.89 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
Molecular Properties
| Compound Name | cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride |
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| PubChem CID | 87935797 |
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| Molecular Formula | C27H36Cl2OSi2Zr-2 |
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| Molecular Weight | 594.89 g/mol |
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| Exact Mass | 592.07 |
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| IUPAC Name | cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride |
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| SMILES | CC=[Zr+2].C[Si](C)(C)OCC[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C13H9.C12H23OSi2.C2H4.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-14(2,3)13-10-11-15(4,5)12-8-6-7-9-12;1-2;;;/h1-9H;6,8H,7,10-11H2,1-5H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | XAKYGFCJPLEXEP-UHFFFAOYSA-L |
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| XLogP | 1.85 |
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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 | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 594.89 |
| LogP ≤ 5 | 1.85 |
| 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 cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The IUPAC name of cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride (CID 87935797) is cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride.
What is the SMILES notation for cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride is CC=[Zr+2].C[Si](C)(C)OCC[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
The InChIKey is XAKYGFCJPLEXEP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H23OSi2.C2H4.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-14(2,3)13-10-11-15(4,5)12-8-6-7-9-12;1-2;;;/h1-9H;6,8H,7,10-11H2,1-5H3;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride?
cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride has a molecular weight of 594.89 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yl-dimethyl-(2-trimethylsilyloxyethyl)silane;ethylidenezirconium(2+);9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87935797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).