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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Related Compounds

bis(2,6-dimethylphenolate);diphenylsilylidenezirconium(2+);bis(2-methyl-1H-inden-1-ide)
CID 159038320
bis(2-methyl-1H-inden-1-ide);[methyl(trimethylsilyl)silylidene]zirconium(2+);dichloride
CID 161478102
chromium(2+);bis(2-methyl-1H-inden-1-ide)
CID 139887885
2-methyl-1H-inden-1-ide;praseodymium
CID 150206996
dimethylsilylidenezirconium(2+);2-methyl-1H-inden-1-ide;2-phenyl-1H-inden-1-ide;dichloride
CID 18369835
dichloro(dimethylsilylidene)hafnium;bis(2-methyl-1H-inden-1-ide)
CID 173126666
carbanide;dimethylsilylidenetitanium;bis(2-methyl-1H-inden-1-ide)
CID 173290342
1,3-dimethylcyclopenta-1,3-diene;dimethylsilylidenezirconium(2+);2-methyl-1H-inden-1-ide;dichloride
CID 172816212
bis(dimethylsilylidenezirconium(2+));tetrakis(2-methyl-4-(2-methylphenyl)-1H-inden-1-ide);dichloride
CID 22335826
CID 157447863
CID 157447863
tris(dimethylsilylidenezirconium(2+));bis(2-methyl-1H-inden-1-ide);bis(1-(2-methyl-1H-inden-1-id-4-yl)naphthalene);bis(2-methyl-4-phenyl-1H-inden-1-ide);tetrahydrochloride
CID 172741772
2,7-ditert-butyl-9H-fluoren-9-ide;dimethylsilylidenezirconium(2+);2-methyl-1H-inden-1-ide
CID 173211702

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).