4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride

C18H19Cl2Zr- — CID 175331642

IUPAC4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl.Cl.[Zr]
InChIInChI=1S/C18H17.2ClH.Zr/c1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;;;/h4-11H,1-3H3;2*1H;/q-1;;;
InChIKeyPWSDFUIGDOVWGE-UHFFFAOYSA-N
MW397.48 g/mol
LogP5.99
Rot. Bonds1

About 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride

4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride (PubChem CID 175331642) has the molecular formula C18H19Cl2Zr- and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
PubChem CID175331642
Molecular FormulaC18H19Cl2Zr-
Molecular Weight397.48 g/mol
Exact Mass394.99
IUPAC Name4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
SMILESCc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl.Cl.[Zr]
InChIInChI=1S/C18H17.2ClH.Zr/c1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;;;/h4-11H,1-3H3;2*1H;/q-1;;;
InChIKeyPWSDFUIGDOVWGE-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 55.99
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

lithium 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide
CID 22023088
CID 173003570
CID 173003570
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium
CID 154511524
CID 173284099
CID 173284099
4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879324
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
dichlorozirconium;2-methyl-4-(4-methylphenyl)-1H-inden-1-ide
CID 173228625
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173098268
CID 173098268
4-(3,5-ditert-butylphenyl)-2-methyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 158605448
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
CID 173168918
CID 173168918

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
The IUPAC name of 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride (CID 175331642) is 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
The canonical SMILES for 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride is Cc1cc(C)cc(-c2cccc3[cH-]c(C)cc23)c1.Cl.Cl.[Zr].
What is the InChIKey of 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
The InChIKey is PWSDFUIGDOVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17.2ClH.Zr/c1-12-7-13(2)10-16(9-12)17-6-4-5-15-8-14(3)11-18(15)17;;;/h4-11H,1-3H3;2*1H;/q-1;;;.
What are the key properties of 4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride?
4-(3,5-dimethylphenyl)-2-methyl-1H-inden-1-ide;zirconium;dihydrochloride has a molecular weight of 397.48 g/mol, XLogP of 5.99, 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-methyl-1H-inden-1-ide;zirconium;dihydrochloride is sourced from PubChem (CID 175331642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).