About bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride
bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride (PubChem CID 21261564) has the molecular formula C72H64Cl2Si2Zr2-2
and a molecular weight of 1238.83 g/mol. Its IUPAC name is bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride.
Molecular Properties
| Compound Name | bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride |
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| PubChem CID | 21261564 |
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| Molecular Formula | C72H64Cl2Si2Zr2-2 |
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| Molecular Weight | 1238.83 g/mol |
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| Exact Mass | 1234.20 |
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| IUPAC Name | bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride |
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| SMILES | CC1=[C-]CC(c2ccccc2)=C1.CC1=[C-]CC(c2ccccc2)=C1.CC1=[C-]CC(c2ccccc2)=C1.CC1=[C-]CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/2C12H10Si.4C12H11.2ClH.2Zr/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4*1-10-7-8-12(9-10)11-5-3-2-4-6-11;;;;/h2*1-10H;4*2-6,9H,8H2,1H3;2*1H;;/q;;4*-1;;;2*+2/p-2 |
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| InChIKey | YNWDOBVRSMESKW-UHFFFAOYSA-L |
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| XLogP | 9.58 |
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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 | 8 |
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| Heavy Atoms | 78 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1238.83 |
| LogP ≤ 5 | 9.58 |
| 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 bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride?
The IUPAC name of bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride (CID 21261564) is bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride.
What is the SMILES notation for bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride?
The canonical SMILES for bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride is CC1=[C-]CC(c2ccccc2)=C1.CC1=[C-]CC(c2ccccc2)=C1.CC1=[C-]CC(c2ccccc2)=C1.CC1=[C-]CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.[Zr+2]=[Si](c1ccccc1)c1ccccc1.
What is the InChIKey of bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride?
The InChIKey is YNWDOBVRSMESKW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H10Si.4C12H11.2ClH.2Zr/c2*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4*1-10-7-8-12(9-10)11-5-3-2-4-6-11;;;;/h2*1-10H;4*2-6,9H,8H2,1H3;2*1H;;/q;;4*-1;;;2*+2/p-2.
What are the key properties of bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride?
bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride has a molecular weight of 1238.83 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diphenylsilylidenezirconium(2+));tetrakis((3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride is sourced from PubChem (CID 21261564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).