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

C48H46O2SiZr-2 — CID 159038320

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 Name: bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
• PubChem CID: 159038320
• Molecular Formula: C48H46O2SiZr-2
• Molecular Weight: 774.20 g/mol
• Exact Mass: 772.23
• IUPAC Name: bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
• SMILES: Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].[Zr+2]=[Si](c1ccccc1)c1ccccc1
• InChI: 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
• InChIKey: FNSDUMZKUUSIEV-UHFFFAOYSA-L
• XLogP: 9.83
• TPSA: 46.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.20
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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).