4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride

C19H19Cl2Zr — CID 173229855

IUPAC4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCc1cc(C)cc(-c2c(C)ccc3[cH-]c(C)cc23)c1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H19.2ClH.Zr/c1-12-7-13(2)10-17(9-12)19-15(4)5-6-16-8-14(3)11-18(16)19;;;/h5-11H,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyONNLRLKQWYGPGU-UHFFFAOYSA-L
MW409.49 g/mol
LogP-0.54
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride

4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride (PubChem CID 173229855) has the molecular formula C19H19Cl2Zr and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride
PubChem CID173229855
Molecular FormulaC19H19Cl2Zr
Molecular Weight409.49 g/mol
Exact Mass406.99
IUPAC Name4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride
SMILESCc1cc(C)cc(-c2c(C)ccc3[cH-]c(C)cc23)c1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C19H19.2ClH.Zr/c1-12-7-13(2)10-17(9-12)19-15(4)5-6-16-8-14(3)11-18(16)19;;;/h5-11H,1-4H3;2*1H;/q-1;;;+3/p-2
InChIKeyONNLRLKQWYGPGU-UHFFFAOYSA-L
XLogP-0.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 87846971
CID 87846971
CID 87703114
CID 87703114
CID 173172607
CID 173172607
dichloro(dimethylsilylidene)zirconium;bis(2,5-dimethyl-4-phenyl-1H-inden-1-ide)
CID 154439448
lithium 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide
CID 22023088
4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 175331642
tetrakis(2,4,6-trimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 22463162
bis(2,4-dimethyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 18538203
CID 173177814
CID 173177814
CID 87847849
CID 87847849
bis(2,4,6-trimethyl-1H-inden-1-ide);zirconium(2+)
CID 142685568
tris(titanium(2+));tris(2,4,7-trimethyl-1H-inden-1-ide);trichloride
CID 19696978

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride?
The IUPAC name of 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride (CID 173229855) is 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride?
The canonical SMILES for 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride is Cc1cc(C)cc(-c2c(C)ccc3[cH-]c(C)cc23)c1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride?
The InChIKey is ONNLRLKQWYGPGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H19.2ClH.Zr/c1-12-7-13(2)10-17(9-12)19-15(4)5-6-16-8-14(3)11-18(16)19;;;/h5-11H,1-4H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride?
4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride has a molecular weight of 409.49 g/mol, XLogP of -0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-2,5-dimethyl-1H-inden-1-ide;zirconium(3+);dichloride is sourced from PubChem (CID 173229855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).