About cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride
cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride (PubChem CID 175461232) has the molecular formula C28H21Cl2F3Zr-2
and a molecular weight of 576.60 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride.
Molecular Properties
| Compound Name | cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride |
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| PubChem CID | 175461232 |
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| Molecular Formula | C28H21Cl2F3Zr-2 |
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| Molecular Weight | 576.60 g/mol |
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| Exact Mass | 574.00 |
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| IUPAC Name | cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride |
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| SMILES | FC(F)(F)c1ccccc1C(=[Zr+2])c1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1 |
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| InChI | InChI=1S/C14H9F3.C9H7.C5H5.2ClH.Zr/c15-14(16,17)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;/h1-9H;1-7H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2 |
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| InChIKey | SWSRBCZDOWHOLH-UHFFFAOYSA-L |
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| XLogP | 1.69 |
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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 | 2 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.60 |
| LogP ≤ 5 | 1.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride (CID 175461232) is cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride is FC(F)(F)c1ccccc1C(=[Zr+2])c1ccccc1.[C-]1=CC=CC1.[Cl-].[Cl-].c1ccc2[cH-]ccc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The InChIKey is SWSRBCZDOWHOLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H9F3.C9H7.C5H5.2ClH.Zr/c15-14(16,17)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-2-5-9-7-3-6-8(9)4-1;1-2-4-5-3-1;;;/h1-9H;1-7H;1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride has a molecular weight of 576.60 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;1H-inden-1-ide;[phenyl-[2-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride is sourced from PubChem (CID 175461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).