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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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).