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

C28H36Cl2SiZr — CID 90234561

IUPAC2,4-dimethyl-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].Cc1[cH-]c2cccc(C)c2c1-c1ccccc1.Cl.Cl
InChIInChI=1S/C17H15.C9H13.C2H6Si.2ClH.Zr/c1-12-7-6-10-15-11-13(2)17(16(12)15)14-8-4-3-5-9-14;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h3-11H,1-2H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyKYYVNNHVJLQUMY-UHFFFAOYSA-N
MW562.81 g/mol
LogP9.19
Rot. Bonds1

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

2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (PubChem CID 90234561) has the molecular formula C28H36Cl2SiZr and a molecular weight of 562.81 g/mol. Its IUPAC name is 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.

Molecular Properties

Compound Name2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride
PubChem CID90234561
Molecular FormulaC28H36Cl2SiZr
Molecular Weight562.81 g/mol
Exact Mass560.10
IUPAC Name2,4-dimethyl-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].Cc1[cH-]c2cccc(C)c2c1-c1ccccc1.Cl.Cl
InChIInChI=1S/C17H15.C9H13.C2H6Si.2ClH.Zr/c1-12-7-6-10-15-11-13(2)17(16(12)15)14-8-4-3-5-9-14;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h3-11H,1-2H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyKYYVNNHVJLQUMY-UHFFFAOYSA-N
XLogP9.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.81
LogP ≤ 59.19
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 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The IUPAC name of 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride (CID 90234561) is 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride.
What is the SMILES notation for 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The canonical SMILES for 2,4-dimethyl-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].Cc1[cH-]c2cccc(C)c2c1-c1ccccc1.Cl.Cl.
What is the InChIKey of 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
The InChIKey is KYYVNNHVJLQUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15.C9H13.C2H6Si.2ClH.Zr/c1-12-7-6-10-15-11-13(2)17(16(12)15)14-8-4-3-5-9-14;1-6-5-7(2)9(4)8(6)3;1-3-2;;;/h3-11H,1-2H3;6H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride?
2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride has a molecular weight of 562.81 g/mol, XLogP of 9.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);1,2,3,5-tetramethylcyclopenta-1,3-diene;dihydrochloride is sourced from PubChem (CID 90234561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).