About cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87936135) has the molecular formula C21H28Cl2O2SiZr-2
and a molecular weight of 502.67 g/mol. Its IUPAC name is cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.
Molecular Properties
| Compound Name | cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride |
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| PubChem CID | 87936135 |
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| Molecular Formula | C21H28Cl2O2SiZr-2 |
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| Molecular Weight | 502.67 g/mol |
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| Exact Mass | 500.03 |
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| IUPAC Name | cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride |
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| SMILES | CC(C)=[Zr+2].C[Si](C)(C)OCOC1=[C-]CC=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1 |
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| InChI | InChI=1S/C9H15O2Si.C9H7.C3H6.2ClH.Zr/c1-12(2,3)11-8-10-9-6-4-5-7-9;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h4,6H,5,8H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+2/p-2 |
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| InChIKey | OAPZURLAJOSVAD-UHFFFAOYSA-L |
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| XLogP | -0.23 |
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| TPSA | 18.46 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 | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.67 |
| LogP ≤ 5 | -0.23 |
| 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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87936135) is cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].C[Si](C)(C)OCOC1=[C-]CC=C1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is OAPZURLAJOSVAD-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H15O2Si.C9H7.C3H6.2ClH.Zr/c1-12(2,3)11-8-10-9-6-4-5-7-9;1-2-5-9-7-3-6-8(9)4-1;1-3-2;;;/h4,6H,5,8H2,1-3H3;1-7H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 502.67 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,4-dien-1-yloxymethoxy(trimethyl)silane;1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87936135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).