About trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride
trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride (PubChem CID 87936493) has the molecular formula C25H27Cl2O2SiZr
and a molecular weight of 549.71 g/mol. Its IUPAC name is trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride.
Molecular Properties
| Compound Name | trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride |
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| PubChem CID | 87936493 |
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| Molecular Formula | C25H27Cl2O2SiZr |
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| Molecular Weight | 549.71 g/mol |
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| Exact Mass | 547.02 |
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| IUPAC Name | trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride |
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| SMILES | CC(C)=c1ccc2c(c1C1=CC(OCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3] |
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| InChI | InChI=1S/C25H27O2Si.2ClH.Zr/c1-17(2)21-12-13-23-22-9-7-6-8-18(22)15-24(23)25(21)19-10-11-20(14-19)26-16-27-28(3,4)5;;;/h6-9,11-14H,10,16H2,1-5H3;2*1H;/q-1;;;+3/p-2 |
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| InChIKey | HGAUOPSNDDJALW-UHFFFAOYSA-L |
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| XLogP | -1.31 |
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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 | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.71 |
| LogP ≤ 5 | -1.31 |
| 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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Analyze trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride with MolForge
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Frequently Asked Questions
What is the IUPAC name of trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride?
The IUPAC name of trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride (CID 87936493) is trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride.
What is the SMILES notation for trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride?
The canonical SMILES for trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride is CC(C)=c1ccc2c(c1C1=CC(OCO[Si](C)(C)C)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride?
The InChIKey is HGAUOPSNDDJALW-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H27O2Si.2ClH.Zr/c1-17(2)21-12-13-23-22-9-7-6-8-18(22)15-24(23)25(21)19-10-11-20(14-19)26-16-27-28(3,4)5;;;/h6-9,11-14H,10,16H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride?
trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride has a molecular weight of 549.71 g/mol, XLogP of -1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-(2-propan-2-ylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]oxymethoxy]silane;zirconium(3+);dichloride is sourced from PubChem (CID 87936493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).