4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride

C43H38Cl2F12SiZr-2 — CID 160619316

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride
SMILESCC[Si](=[Zr+2])CC.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C)cc2[cH-]1.Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[cH-]c2c1.[Cl-].[Cl-]
InChIInChI=1S/C20H15F6.C19H13F6.C4H10Si.2ClH.Zr/c1-3-12-6-13-4-11(2)5-17(18(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-10-3-12-4-11(2)6-17(16(12)5-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;1-3-5-4-2;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYOIDNVWJJUXQSD-UHFFFAOYSA-L
MW972.97 g/mol
LogP9.59
Rot. Bonds5

About 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride (PubChem CID 160619316) has the molecular formula C43H38Cl2F12SiZr-2 and a molecular weight of 972.97 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride
PubChem CID160619316
Molecular FormulaC43H38Cl2F12SiZr-2
Molecular Weight972.97 g/mol
Exact Mass970.10
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride
SMILESCC[Si](=[Zr+2])CC.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C)cc2[cH-]1.Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[cH-]c2c1.[Cl-].[Cl-]
InChIInChI=1S/C20H15F6.C19H13F6.C4H10Si.2ClH.Zr/c1-3-12-6-13-4-11(2)5-17(18(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-10-3-12-4-11(2)6-17(16(12)5-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;1-3-5-4-2;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyYOIDNVWJJUXQSD-UHFFFAOYSA-L
XLogP9.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.97
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride (CID 160619316) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride is CC[Si](=[Zr+2])CC.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(C)cc2[cH-]1.Cc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C)[cH-]c2c1.[Cl-].[Cl-].
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride?
The InChIKey is YOIDNVWJJUXQSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H15F6.C19H13F6.C4H10Si.2ClH.Zr/c1-3-12-6-13-4-11(2)5-17(18(13)7-12)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26;1-10-3-12-4-11(2)6-17(16(12)5-10)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25;1-3-5-4-2;;;/h4-10H,3H2,1-2H3;3-9H,1-2H3;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride?
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride has a molecular weight of 972.97 g/mol, XLogP of 9.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-dimethyl-1H-inden-1-ide;4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-6-methyl-1H-inden-1-ide;diethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 160619316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).