bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)

C48H46O2SiZr-2 — CID 159038320

IUPACbis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Zr+2]=[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10Si.2C10H9.2C8H10O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;/h1-10H;2*2-7H,1H3;2*3-5,9H,1-2H3;/q;2*-1;;;+2/p-2
InChIKeyFNSDUMZKUUSIEV-UHFFFAOYSA-L
MW774.20 g/mol
LogP9.83
Rot. Bonds2

About bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)

bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) (PubChem CID 159038320) has the molecular formula C48H46O2SiZr-2 and a molecular weight of 774.20 g/mol. Its IUPAC name is bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide).

Molecular Properties

Compound Namebis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
PubChem CID159038320
Molecular FormulaC48H46O2SiZr-2
Molecular Weight774.20 g/mol
Exact Mass772.23
IUPAC Namebis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
SMILESCc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Zr+2]=[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10Si.2C10H9.2C8H10O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;/h1-10H;2*2-7H,1H3;2*3-5,9H,1-2H3;/q;2*-1;;;+2/p-2
InChIKeyFNSDUMZKUUSIEV-UHFFFAOYSA-L
XLogP9.83
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.20
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
The IUPAC name of bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) (CID 159038320) is bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide).
What is the SMILES notation for bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
The canonical SMILES for bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) is Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
The InChIKey is FNSDUMZKUUSIEV-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10Si.2C10H9.2C8H10O.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;/h1-10H;2*2-7H,1H3;2*3-5,9H,1-2H3;/q;2*-1;;;+2/p-2.
What are the key properties of bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) has a molecular weight of 774.20 g/mol, XLogP of 9.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) is sourced from PubChem (CID 159038320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).