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

C38H42O2SiZr-2 — CID 162202756

IUPACbis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
SMILESC[Si](C)=[Zr+2].Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-]
InChIInChI=1S/2C10H9.2C8H10O.C2H6Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;1-3-2;/h2*2-7H,1H3;2*3-5,9H,1-2H3;1-2H3;/q2*-1;;;;+2/p-2
InChIKeyVQNQFJJISYCYJP-UHFFFAOYSA-L
MW650.06 g/mol
LogP9.27
Rot. Bonds

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

bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) (PubChem CID 162202756) has the molecular formula C38H42O2SiZr-2 and a molecular weight of 650.06 g/mol. Its IUPAC name is bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide).

Molecular Properties

Compound Namebis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
PubChem CID162202756
Molecular FormulaC38H42O2SiZr-2
Molecular Weight650.06 g/mol
Exact Mass648.20
IUPAC Namebis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
SMILESC[Si](C)=[Zr+2].Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-]
InChIInChI=1S/2C10H9.2C8H10O.C2H6Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;1-3-2;/h2*2-7H,1H3;2*3-5,9H,1-2H3;1-2H3;/q2*-1;;;;+2/p-2
InChIKeyVQNQFJJISYCYJP-UHFFFAOYSA-L
XLogP9.27
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.06
LogP ≤ 59.27
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);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
The IUPAC name of bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) (CID 162202756) is bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide).
What is the SMILES notation for bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
The canonical SMILES for bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) is C[Si](C)=[Zr+2].Cc1cc2ccccc2[cH-]1.Cc1cc2ccccc2[cH-]1.Cc1cccc(C)c1[O-].Cc1cccc(C)c1[O-].
What is the InChIKey of bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
The InChIKey is VQNQFJJISYCYJP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9.2C8H10O.C2H6Si.Zr/c2*1-8-6-9-4-2-3-5-10(9)7-8;2*1-6-4-3-5-7(2)8(6)9;1-3-2;/h2*2-7H,1H3;2*3-5,9H,1-2H3;1-2H3;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)?
bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) has a molecular weight of 650.06 g/mol, XLogP of 9.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenolate);dimethylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide) is sourced from PubChem (CID 162202756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).