bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride

C35H42Cl2SiZr-2 — CID 158250313

IUPACbis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])c1ccccc1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C14H17.C7H8Si.2ClH.Zr/c2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;1-8-7-5-3-2-4-6-7;;;/h2*5-9H,1-4H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMCECCLXYUTZBEM-UHFFFAOYSA-L
MW652.94 g/mol
LogP3.67
Rot. Bonds3

About bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride

bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride (PubChem CID 158250313) has the molecular formula C35H42Cl2SiZr-2 and a molecular weight of 652.94 g/mol. Its IUPAC name is bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride
PubChem CID158250313
Molecular FormulaC35H42Cl2SiZr-2
Molecular Weight652.94 g/mol
Exact Mass650.15
IUPAC Namebis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])c1ccccc1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C14H17.C7H8Si.2ClH.Zr/c2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;1-8-7-5-3-2-4-6-7;;;/h2*5-9H,1-4H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMCECCLXYUTZBEM-UHFFFAOYSA-L
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.94
LogP ≤ 53.67
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

bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride
CID 158930778
bis(4-butan-2-yl-2,7-dimethyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157327552
bis(diphenylsilylidenezirconium(2+));tetrakis(2-methyl-4-propan-2-yl-1H-inden-1-ide);dichloride
CID 18326867
bis(4-chlorophenyl)silylidene-dichlorozirconium;bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide)
CID 87216486
bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
CID 158920886
titanium(4+);bis(2,4,7-trimethyl-1H-inden-1-ide);dichloride
CID 174467662
titanium(4+);2,4,7-trimethyl-1H-inden-1-ide;trichloride
CID 160602181
tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride
CID 19696978
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
dimethylsilylidenezirconium(2+);2-methyl-4,6-di(propan-2-yl)-1H-inden-1-ide;2-methyl-1H-inden-1-ide;dichloride
CID 159142372
2-butan-2-yl-4-phenyl-1H-inden-1-ide;2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 159487976
2,7-dimethyl-4-phenyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);trimethyl-[4-(2-propan-2-yl-1H-inden-1-id-4-yl)phenyl]silane;dichloride
CID 162217794

Frequently Asked Questions

What is the IUPAC name of bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride (CID 158250313) is bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])c1ccccc1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride?
The InChIKey is MCECCLXYUTZBEM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.C7H8Si.2ClH.Zr/c2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;1-8-7-5-3-2-4-6-7;;;/h2*5-9H,1-4H3;2-6H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride?
bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride has a molecular weight of 652.94 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);[methyl(phenyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 158250313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).