About ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride
ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride (PubChem CID 87935799) has the molecular formula C29H31Cl2O2SiZr-
and a molecular weight of 601.78 g/mol. Its IUPAC name is ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride.
Molecular Properties
| Compound Name | ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride |
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| PubChem CID | 87935799 |
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| Molecular Formula | C29H31Cl2O2SiZr- |
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| Molecular Weight | 601.78 g/mol |
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| Exact Mass | 599.05 |
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| IUPAC Name | ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride |
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| SMILES | CC=[Zr+2].C[Si](C)(C)OCCOC1=Cc2ccccc2C1c1cccc2c1[cH-]c1ccccc12.[Cl-].[Cl-] |
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| InChI | InChI=1S/C27H27O2Si.C2H4.2ClH.Zr/c1-30(2,3)29-16-15-28-26-18-20-10-5-7-12-22(20)27(26)24-14-8-13-23-21-11-6-4-9-19(21)17-25(23)24;1-2;;;/h4-14,17-18,27H,15-16H2,1-3H3;1H,2H3;2*1H;/q-1;;;;+2/p-2 |
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| InChIKey | HJAIRIMIFGNHLB-UHFFFAOYSA-L |
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| XLogP | 1.43 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 601.78 |
| LogP ≤ 5 | 1.43 |
| 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 ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride?
The IUPAC name of ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride (CID 87935799) is ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride.
What is the SMILES notation for ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride?
The canonical SMILES for ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride is CC=[Zr+2].C[Si](C)(C)OCCOC1=Cc2ccccc2C1c1cccc2c1[cH-]c1ccccc12.[Cl-].[Cl-].
What is the InChIKey of ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride?
The InChIKey is HJAIRIMIFGNHLB-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H27O2Si.C2H4.2ClH.Zr/c1-30(2,3)29-16-15-28-26-18-20-10-5-7-12-22(20)27(26)24-14-8-13-23-21-11-6-4-9-19(21)17-25(23)24;1-2;;;/h4-14,17-18,27H,15-16H2,1-3H3;1H,2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride?
ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride has a molecular weight of 601.78 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidenezirconium(2+);2-[[1-(9H-fluoren-9-id-1-yl)-1H-inden-2-yl]oxy]ethoxy-trimethylsilane;dichloride is sourced from PubChem (CID 87935799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).