About 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide
2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide (PubChem CID 12010629) has the molecular formula C33H22Cl2F6Zr
and a molecular weight of 694.66 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide.
Molecular Properties
| Compound Name | 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide |
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| PubChem CID | 12010629 |
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| Molecular Formula | C33H22Cl2F6Zr |
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| Molecular Weight | 694.66 g/mol |
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| Exact Mass | 692.00 |
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| IUPAC Name | 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide |
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| SMILES | C[c-]1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc21.Cl[Zr+2]Cl.c1ccc(-c2cc3ccccc3[cH-]2)cc1 |
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| InChI | InChI=1S/C18H11F6.C15H11.2ClH.Zr/c1-10-15-5-3-2-4-11(15)8-16(10)12-6-13(17(19,20)21)9-14(7-12)18(22,23)24;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;;;/h2-9H,1H3;1-11H;2*1H;/q2*-1;;;+4/p-2 |
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| InChIKey | BMCLOJVERLPKDA-UHFFFAOYSA-L |
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| XLogP | 12.17 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 694.66 |
| LogP ≤ 5 | 12.17 |
| 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 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide (CID 12010629) is 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide is C[c-]1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc2ccccc21.Cl[Zr+2]Cl.c1ccc(-c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide?
The InChIKey is BMCLOJVERLPKDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H11F6.C15H11.2ClH.Zr/c1-10-15-5-3-2-4-11(15)8-16(10)12-6-13(17(19,20)21)9-14(7-12)18(22,23)24;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;;;/h2-9H,1H3;1-11H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide?
2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide has a molecular weight of 694.66 g/mol, XLogP of 12.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-1-methylinden-1-ide;dichlorozirconium(2+);2-phenyl-1H-inden-1-ide is sourced from PubChem (CID 12010629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).