About dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride
dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride (PubChem CID 87709209) has the molecular formula C50H44Cl2SiZr-2
and a molecular weight of 835.12 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride.
Molecular Properties
| Compound Name | dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride |
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| PubChem CID | 87709209 |
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| Molecular Formula | C50H44Cl2SiZr-2 |
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| Molecular Weight | 835.12 g/mol |
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| Exact Mass | 832.16 |
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| IUPAC Name | dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride |
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| SMILES | CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-] |
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| InChI | InChI=1S/2C24H19.C2H6Si.2ClH.Zr/c2*1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;1-3-2;;;/h2*3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | SZGQBQGZVUTKME-UHFFFAOYSA-L |
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| XLogP | 8.76 |
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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 | 4 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 835.12 |
| LogP ≤ 5 | 8.76 |
| 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 dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride (CID 87709209) is dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride is CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc4c5c(cccc35)C=C4)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
The InChIKey is SZGQBQGZVUTKME-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H19.C2H6Si.2ClH.Zr/c2*1-15(2)19-13-18-6-4-7-20(23(18)14-19)21-12-11-17-10-9-16-5-3-8-22(21)24(16)17;1-3-2;;;/h2*3-15H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride?
dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride has a molecular weight of 835.12 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);bis(5-(2-propan-2-yl-1H-inden-1-id-4-yl)acenaphthylene);dichloride is sourced from PubChem (CID 87709209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).