[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride

C50H44ClSiZr-3 — CID 172861665

IUPAC[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride
SMILESCC1=Cc2c(-c3ccccc3)cccc2C1C[Si](C)=[Zr].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-]
InChIInChI=1S/C18H18Si.2C16H13.ClH.Zr/c1-13-11-17-15(14-7-4-3-5-8-14)9-6-10-16(17)18(13)12-19-2;2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;;/h3-11,18H,12H2,1-2H3;2*2-11H,1H3;1H;/q;2*-1;;/p-1
InChIKeyKCKUPIRGYVVTLF-UHFFFAOYSA-M
MW799.67 g/mol
LogP11.09
Rot. Bonds5

About [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride

[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride (PubChem CID 172861665) has the molecular formula C50H44ClSiZr-3 and a molecular weight of 799.67 g/mol. Its IUPAC name is [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride.

Molecular Properties

Compound Name[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride
PubChem CID172861665
Molecular FormulaC50H44ClSiZr-3
Molecular Weight799.67 g/mol
Exact Mass797.20
IUPAC Name[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride
SMILESCC1=Cc2c(-c3ccccc3)cccc2C1C[Si](C)=[Zr].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-]
InChIInChI=1S/C18H18Si.2C16H13.ClH.Zr/c1-13-11-17-15(14-7-4-3-5-8-14)9-6-10-16(17)18(13)12-19-2;2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;;/h3-11,18H,12H2,1-2H3;2*2-11H,1H3;1H;/q;2*-1;;/p-1
InChIKeyKCKUPIRGYVVTLF-UHFFFAOYSA-M
XLogP11.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.67
LogP ≤ 511.09
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

bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 87993698
CID 87993698
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
CID 173168918
CID 173168918
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
CID 173284099
CID 173284099
CID 173314158
CID 173314158
bis(dimethylsilylidenehafnium(2+));bis(2,4-diphenyl-1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 22251028
diphenylsilylidenezirconium(2+);bis(2-methyl-4-phenyl-1H-inden-1-ide);dichloride
CID 162314142
bis(4-(4-benzylphenyl)-2-methyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173111924

Frequently Asked Questions

What is the IUPAC name of [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride?
The IUPAC name of [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride (CID 172861665) is [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride.
What is the SMILES notation for [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride?
The canonical SMILES for [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride is CC1=Cc2c(-c3ccccc3)cccc2C1C[Si](C)=[Zr].Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].
What is the InChIKey of [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride?
The InChIKey is KCKUPIRGYVVTLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18Si.2C16H13.ClH.Zr/c1-13-11-17-15(14-7-4-3-5-8-14)9-6-10-16(17)18(13)12-19-2;2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;;/h3-11,18H,12H2,1-2H3;2*2-11H,1H3;1H;/q;2*-1;;/p-1.
What are the key properties of [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride?
[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride has a molecular weight of 799.67 g/mol, XLogP of 11.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride is sourced from PubChem (CID 172861665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).