dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride

C26H27Cl2F3SiZr-2 — CID 161031085

About dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride

dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride (PubChem CID 161031085) has the molecular formula C26H27Cl2F3SiZr-2 and a molecular weight of 586.71 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride.

Molecular Properties

• Compound Name: dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride
• PubChem CID: 161031085
• Molecular Formula: C26H27Cl2F3SiZr-2
• Molecular Weight: 586.71 g/mol
• Exact Mass: 584.03
• IUPAC Name: dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride
• SMILES: CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Fc1ccc(-c2c[cH-]c3ccccc23)c(F)c1F.[Cl-].[Cl-]
• InChI: InChI=1S/C15H8F3.C9H13.C2H6Si.2ClH.Zr/c16-13-8-7-12(14(17)15(13)18)11-6-5-9-3-1-2-4-10(9)11;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-8H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: FIMCBKJZERCANB-UHFFFAOYSA-L
• XLogP: 2.16
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride?

The IUPAC name of dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride (CID 161031085) is dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride.

What is the SMILES notation for dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride?

The canonical SMILES for dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride is CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Fc1ccc(-c2c[cH-]c3ccccc23)c(F)c1F.[Cl-].[Cl-].

What is the InChIKey of dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride?

The InChIKey is FIMCBKJZERCANB-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H8F3.C9H13.C2H6Si.2ClH.Zr/c16-13-8-7-12(14(17)15(13)18)11-6-5-9-3-1-2-4-10(9)11;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-8H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride?

dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride has a molecular weight of 586.71 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride is sourced from PubChem (CID 161031085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).