About benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride (PubChem CID 87464855) has the molecular formula C30H32Cl2SiZr-2
and a molecular weight of 582.80 g/mol. Its IUPAC name is benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride.
Molecular Properties
| Compound Name | benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride |
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| PubChem CID | 87464855 |
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| Molecular Formula | C30H32Cl2SiZr-2 |
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| Molecular Weight | 582.80 g/mol |
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| Exact Mass | 580.07 |
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| IUPAC Name | benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride |
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| SMILES | CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12 |
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| InChI | InChI=1S/C13H9.C10H17Si.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-7-5-3-2-4-6-7;;;/h1-9H;7-8H,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | CVGFHIYQMLEBLX-UHFFFAOYSA-L |
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| XLogP | 2.29 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 582.80 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
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 benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?
The IUPAC name of benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride (CID 87464855) is benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride is CC1=[C-]C(C)C=C1[Si](C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?
The InChIKey is CVGFHIYQMLEBLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H17Si.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;1-7-5-3-2-4-6-7;;;/h1-9H;7-8H,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride?
benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride has a molecular weight of 582.80 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87464855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).