3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

C28H28Cl2F6SiZr-2 — CID 161471884

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].FC(F)(F)c1cc(-c2c[cH-]c3ccccc23)cc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/C17H9F6.C9H13.C2H6Si.2ClH.Zr/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)15;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-9H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBMHOMLYJAAIQJN-UHFFFAOYSA-L
MW668.74 g/mol
LogP3.78
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride

3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (PubChem CID 161471884) has the molecular formula C28H28Cl2F6SiZr-2 and a molecular weight of 668.74 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
PubChem CID161471884
Molecular FormulaC28H28Cl2F6SiZr-2
Molecular Weight668.74 g/mol
Exact Mass666.03
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].FC(F)(F)c1cc(-c2c[cH-]c3ccccc23)cc(C(F)(F)F)c1.[Cl-].[Cl-]
InChIInChI=1S/C17H9F6.C9H13.C2H6Si.2ClH.Zr/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)15;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-9H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBMHOMLYJAAIQJN-UHFFFAOYSA-L
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.74
LogP ≤ 53.78
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 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride (CID 161471884) is 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].FC(F)(F)c1cc(-c2c[cH-]c3ccccc23)cc(C(F)(F)F)c1.[Cl-].[Cl-].
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
The InChIKey is BMHOMLYJAAIQJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H9F6.C9H13.C2H6Si.2ClH.Zr/c18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)15-6-5-10-3-1-2-4-14(10)15;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-9H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride?
3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride has a molecular weight of 668.74 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 161471884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).