bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C48H44Cl2SiZr-2 — CID 173111924

IUPACbis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(Cc4ccccc4)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(Cc4ccccc4)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C23H19.C2H6Si.2ClH.Zr/c2*1-17-14-21-8-5-9-22(23(21)15-17)20-12-10-19(11-13-20)16-18-6-3-2-4-7-18;1-3-2;;;/h2*2-15H,16H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySQBNAIRTTLMUAM-UHFFFAOYSA-L
MW811.10 g/mol
LogP7.04
Rot. Bonds6

About bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 173111924) has the molecular formula C48H44Cl2SiZr-2 and a molecular weight of 811.10 g/mol. Its IUPAC name is bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID173111924
Molecular FormulaC48H44Cl2SiZr-2
Molecular Weight811.10 g/mol
Exact Mass808.16
IUPAC Namebis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(Cc4ccccc4)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(Cc4ccccc4)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C23H19.C2H6Si.2ClH.Zr/c2*1-17-14-21-8-5-9-22(23(21)15-17)20-12-10-19(11-13-20)16-18-6-3-2-4-7-18;1-3-2;;;/h2*2-15H,16H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySQBNAIRTTLMUAM-UHFFFAOYSA-L
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.10
LogP ≤ 57.04
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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Related Compounds

dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
tetrakis(4-(4-chlorophenyl)-2-methyl-1H-inden-1-ide);bis(dimethylsilylidenezirconium(2+));dichloride
CID 22335819
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
diphenylsilylidenezirconium(2+);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 162314142
CID 87993698
CID 87993698
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
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
bis(dimethylsilylidenezirconium(2+));tetrakis(2-methyl-4-(2-methylphenyl)-1H-inden-1-ide);dichloride
CID 22335826
bis(dimethylsilylidenehafnium(2+));bis(2,4-diphenyl-1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 22251028
CID 173168918
CID 173168918
bis(4-(3,5-difluorophenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157120619

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 173111924) is bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1cc2c(-c3ccc(Cc4ccccc4)cc3)cccc2[cH-]1.Cc1cc2c(-c3ccc(Cc4ccccc4)cc3)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is SQBNAIRTTLMUAM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H19.C2H6Si.2ClH.Zr/c2*1-17-14-21-8-5-9-22(23(21)15-17)20-12-10-19(11-13-20)16-18-6-3-2-4-7-18;1-3-2;;;/h2*2-15H,16H2,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 811.10 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 173111924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).