dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

C26H31Cl2FSiZr — CID 90234353

IUPACdimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.Fc1ccccc1-c1c[cH-]c2ccccc12
InChIInChI=1S/C15H10F.C9H13.C2H6Si.2ClH.Zr/c16-15-8-4-3-7-14(15)13-10-9-11-5-1-2-6-12(11)13;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-10H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyFZMDGSVGEZIBFL-UHFFFAOYSA-N
MW552.75 g/mol
LogP8.71
Rot. Bonds1

About dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 90234353) has the molecular formula C26H31Cl2FSiZr and a molecular weight of 552.75 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID90234353
Molecular FormulaC26H31Cl2FSiZr
Molecular Weight552.75 g/mol
Exact Mass550.06
IUPAC Namedimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.Fc1ccccc1-c1c[cH-]c2ccccc12
InChIInChI=1S/C15H10F.C9H13.C2H6Si.2ClH.Zr/c16-15-8-4-3-7-14(15)13-10-9-11-5-1-2-6-12(11)13;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-10H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyFZMDGSVGEZIBFL-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 58.71
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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Related Compounds

dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;3-(2,3,4-trifluorophenyl)-1H-inden-1-ide;dichloride
CID 161031085
dimethylsilylidenezirconium(2+);3-phenyl-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 90238526
dimethylsilylidenezirconium(2+);9-(3H-inden-3-id-1-yl)anthracene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234740
4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
CID 90234894
CID 140645368
CID 140645368
CID 90235034
CID 90235034
CID 140645408
CID 140645408
CID 140645388
CID 140645388
dimethylsilylidenezirconium(2+);1-(2-methyl-1H-inden-1-id-4-yl)naphthalene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 162037055
CID 90234571
CID 90234571
CID 90234287
CID 90234287
CID 90234884
CID 90234884

Frequently Asked Questions

What is the IUPAC name of dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 90234353) is dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.Fc1ccccc1-c1c[cH-]c2ccccc12.
What is the InChIKey of dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is FZMDGSVGEZIBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F.C9H13.C2H6Si.2ClH.Zr/c16-15-8-4-3-7-14(15)13-10-9-11-5-1-2-6-12(11)13;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h1-10H;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 552.75 g/mol, XLogP of 8.71, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);3-(2-fluorophenyl)-1H-inden-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 90234353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).