4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

C26H30Cl2F2SiZr — CID 90234894

IUPAC4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.Fc1cc(F)c2c(-c3ccccc3)c[cH-]c2c1
InChIInChI=1S/C15H9F2.C9H13.C2H6Si.2ClH.Zr/c16-12-8-11-6-7-13(15(11)14(17)9-12)10-4-2-1-3-5-10;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
InChIKeyQAVNDPDICBFZQO-UHFFFAOYSA-N
MW570.74 g/mol
LogP8.85
Rot. Bonds1

About 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride

4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 90234894) has the molecular formula C26H30Cl2F2SiZr and a molecular weight of 570.74 g/mol. Its IUPAC name is 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Name4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID90234894
Molecular FormulaC26H30Cl2F2SiZr
Molecular Weight570.74 g/mol
Exact Mass568.05
IUPAC Name4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
SMILESCC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.Fc1cc(F)c2c(-c3ccccc3)c[cH-]c2c1
InChIInChI=1S/C15H9F2.C9H13.C2H6Si.2ClH.Zr/c16-12-8-11-6-7-13(15(11)14(17)9-12)10-4-2-1-3-5-10;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
InChIKeyQAVNDPDICBFZQO-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.74
LogP ≤ 58.85
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 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 90234894) is 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is CC1=[C-]C(C)C(C)=C1C.C[Si](C)=[Zr+2].Cl.Cl.Fc1cc(F)c2c(-c3ccccc3)c[cH-]c2c1.
What is the InChIKey of 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is QAVNDPDICBFZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2.C9H13.C2H6Si.2ClH.Zr/c16-12-8-11-6-7-13(15(11)14(17)9-12)10-4-2-1-3-5-10;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.
What are the key properties of 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 570.74 g/mol, XLogP of 8.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 90234894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).