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

C34H30Cl2Zr — CID 87971540

IUPACbis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride
SMILESCc1cc(C)cc(-c2cc3ccccc3[cH-]2)c1.Cc1cc(C)cc(-c2cc3ccccc3[cH-]2)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C17H15.2ClH.Zr/c2*1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-17;;;/h2*3-11H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLBPNDBOYKPGIPY-UHFFFAOYSA-L
MW600.74 g/mol
LogP3.69
Rot. Bonds2

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

bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride (PubChem CID 87971540) has the molecular formula C34H30Cl2Zr and a molecular weight of 600.74 g/mol. Its IUPAC name is bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride
PubChem CID87971540
Molecular FormulaC34H30Cl2Zr
Molecular Weight600.74 g/mol
Exact Mass598.08
IUPAC Namebis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride
SMILESCc1cc(C)cc(-c2cc3ccccc3[cH-]2)c1.Cc1cc(C)cc(-c2cc3ccccc3[cH-]2)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C17H15.2ClH.Zr/c2*1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-17;;;/h2*3-11H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLBPNDBOYKPGIPY-UHFFFAOYSA-L
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride?
The IUPAC name of bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride (CID 87971540) is bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride is Cc1cc(C)cc(-c2cc3ccccc3[cH-]2)c1.Cc1cc(C)cc(-c2cc3ccccc3[cH-]2)c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride?
The InChIKey is LBPNDBOYKPGIPY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H15.2ClH.Zr/c2*1-12-7-13(2)9-16(8-12)17-10-14-5-3-4-6-15(14)11-17;;;/h2*3-11H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride?
bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride has a molecular weight of 600.74 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,5-dimethylphenyl)-1H-inden-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 87971540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).