About [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride
[2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936346) has the molecular formula C24H25Cl2O2SiZr
and a molecular weight of 535.68 g/mol. Its IUPAC name is [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride |
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| PubChem CID | 87936346 |
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| Molecular Formula | C24H25Cl2O2SiZr |
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| Molecular Weight | 535.68 g/mol |
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| Exact Mass | 533.00 |
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| IUPAC Name | [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride |
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| SMILES | CC=c1ccc2c(c1C1=C(OCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C24H25O2Si.2ClH.Zr/c1-5-17-13-14-20-19-10-7-6-9-18(19)15-22(20)24(17)21-11-8-12-23(21)25-16-26-27(2,3)4;;;/h5-10,12-14H,11,16H2,1-4H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | MQJSZBSUYHIKTH-UHFFFAOYSA-L |
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| XLogP | -1.70 |
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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 | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.68 |
| LogP ≤ 5 | -1.70 |
| 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 [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride (CID 87936346) is [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is CC=c1ccc2c(c1C1=C(OCO[Si](C)(C)C)C=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is MQJSZBSUYHIKTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H25O2Si.2ClH.Zr/c1-5-17-13-14-20-19-10-7-6-9-18(19)15-22(20)24(17)21-11-8-12-23(21)25-16-26-27(2,3)4;;;/h5-10,12-14H,11,16H2,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride?
[2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 535.68 g/mol, XLogP of -1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).