About bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride
bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 172820356) has the molecular formula C30H44Cl2O2Si3Zr-2
and a molecular weight of 683.07 g/mol. Its IUPAC name is bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride |
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| PubChem CID | 172820356 |
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| Molecular Formula | C30H44Cl2O2Si3Zr-2 |
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| Molecular Weight | 683.07 g/mol |
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| Exact Mass | 680.11 |
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| IUPAC Name | bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride |
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| SMILES | CC1=CC(c2ccc([Si](C)(C)C)o2)=[C-]C1C.CC1=CC(c2ccc([Si](C)(C)C)o2)=[C-]C1C.C[Si](C)=[Zr+2].[Cl-].[Cl-] |
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| InChI | InChI=1S/2C14H19OSi.C2H6Si.2ClH.Zr/c2*1-10-8-12(9-11(10)2)13-6-7-14(15-13)16(3,4)5;1-3-2;;;/h2*6-8,11H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | XLQDSWAPZKBRDW-UHFFFAOYSA-L |
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| XLogP | 2.01 |
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| TPSA | 26.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 683.07 |
| LogP ≤ 5 | 2.01 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride (CID 172820356) is bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride is CC1=CC(c2ccc([Si](C)(C)C)o2)=[C-]C1C.CC1=CC(c2ccc([Si](C)(C)C)o2)=[C-]C1C.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is XLQDSWAPZKBRDW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H19OSi.C2H6Si.2ClH.Zr/c2*1-10-8-12(9-11(10)2)13-6-7-14(15-13)16(3,4)5;1-3-2;;;/h2*6-8,11H,1-5H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride?
bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 683.07 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([5-(3,4-dimethylcyclopenta-1,4-dien-1-yl)furan-2-yl]-trimethylsilane);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 172820356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).