dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride

C41H46Cl2SiZr-2 — CID 160851990

IUPACdimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride
SMILESCCc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC)cc23)cc1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15-7-9-17(10-8-15)18-11-6-14(3)19-12-16(5-2)13-20(18)19;1-4-15-6-8-16(9-7-15)17-10-5-14(3)18-11-13(2)12-19(17)18;1-3-2;;;/h6-13H,4-5H2,1-3H3;5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLGGDVTXNQOKZDZ-UHFFFAOYSA-L
MW729.04 g/mol
LogP5.86
Rot. Bonds5

About dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride

dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride (PubChem CID 160851990) has the molecular formula C41H46Cl2SiZr-2 and a molecular weight of 729.04 g/mol. Its IUPAC name is dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride.

Molecular Properties

Compound Namedimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride
PubChem CID160851990
Molecular FormulaC41H46Cl2SiZr-2
Molecular Weight729.04 g/mol
Exact Mass726.18
IUPAC Namedimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride
SMILESCCc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC)cc23)cc1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15-7-9-17(10-8-15)18-11-6-14(3)19-12-16(5-2)13-20(18)19;1-4-15-6-8-16(9-7-15)17-10-5-14(3)18-11-13(2)12-19(17)18;1-3-2;;;/h6-13H,4-5H2,1-3H3;5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLGGDVTXNQOKZDZ-UHFFFAOYSA-L
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.04
LogP ≤ 55.86
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 dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride?
The IUPAC name of dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride (CID 160851990) is dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride.
What is the SMILES notation for dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride?
The canonical SMILES for dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride is CCc1ccc(-c2ccc(C)c3[cH-]c(C)cc23)cc1.CCc1ccc(-c2ccc(C)c3[cH-]c(CC)cc23)cc1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride?
The InChIKey is LGGDVTXNQOKZDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21.C19H19.C2H6Si.2ClH.Zr/c1-4-15-7-9-17(10-8-15)18-11-6-14(3)19-12-16(5-2)13-20(18)19;1-4-15-6-8-16(9-7-15)17-10-5-14(3)18-11-13(2)12-19(17)18;1-3-2;;;/h6-13H,4-5H2,1-3H3;5-12H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride?
dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride has a molecular weight of 729.04 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylsilylidenezirconium(2+);2-ethyl-4-(4-ethylphenyl)-7-methyl-1H-inden-1-ide;4-(4-ethylphenyl)-2,7-dimethyl-1H-inden-1-ide;dichloride is sourced from PubChem (CID 160851990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).