About dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride
dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride (PubChem CID 87936108) has the molecular formula C22H38Cl2O4Si3Zr
and a molecular weight of 612.93 g/mol. Its IUPAC name is dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride.
Molecular Properties
| Compound Name | dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride |
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| PubChem CID | 87936108 |
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| Molecular Formula | C22H38Cl2O4Si3Zr |
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| Molecular Weight | 612.93 g/mol |
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| Exact Mass | 610.05 |
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| IUPAC Name | dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride |
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| SMILES | C[Si](C)(C)OCCOC1=CC[C-]=C1[Si](C)(C)C1=[C-]CC=C1OCCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4] |
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| InChI | InChI=1S/C22H38O4Si3.2ClH.Zr/c1-27(2,3)25-17-15-23-19-11-9-13-21(19)29(7,8)22-14-10-12-20(22)24-16-18-26-28(4,5)6;;;/h11-12H,9-10,15-18H2,1-8H3;2*1H;/q-2;;;+4/p-2 |
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| InChIKey | KRFHFVBQIDAPSS-UHFFFAOYSA-L |
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| XLogP | -0.45 |
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| TPSA | 36.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 612.93 |
| LogP ≤ 5 | -0.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride?
The IUPAC name of dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride (CID 87936108) is dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride.
What is the SMILES notation for dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride?
The canonical SMILES for dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride is C[Si](C)(C)OCCOC1=CC[C-]=C1[Si](C)(C)C1=[C-]CC=C1OCCO[Si](C)(C)C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride?
The InChIKey is KRFHFVBQIDAPSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H38O4Si3.2ClH.Zr/c1-27(2,3)25-17-15-23-19-11-9-13-21(19)29(7,8)22-14-10-12-20(22)24-16-18-26-28(4,5)6;;;/h11-12H,9-10,15-18H2,1-8H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride?
dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride has a molecular weight of 612.93 g/mol, XLogP of -0.45, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[5-(2-trimethylsilyloxyethoxy)cyclopenta-1,4-dien-1-yl]silane;zirconium(4+);dichloride is sourced from PubChem (CID 87936108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).