bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)

C36H36Cl2O2Zr — CID 87776666

IUPACbis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)
SMILESCC=[Zr+2].Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1
InChIInChI=1S/2C11H11.2C6H5ClO.C2H4.Zr/c2*1-8-6-10-4-3-5-11(10)7-9(8)2;2*7-5-1-3-6(8)4-2-5;1-2;/h2*3-7H,1-2H3;2*1-4,8H;1H,2H3;/q2*-1;;;;+2
InChIKeyJJJHNUFIEHNIFB-UHFFFAOYSA-N
MW662.81 g/mol
LogP10.80
Rot. Bonds

About bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)

bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+) (PubChem CID 87776666) has the molecular formula C36H36Cl2O2Zr and a molecular weight of 662.81 g/mol. Its IUPAC name is bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+).

Molecular Properties

Compound Namebis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)
PubChem CID87776666
Molecular FormulaC36H36Cl2O2Zr
Molecular Weight662.81 g/mol
Exact Mass660.11
IUPAC Namebis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)
SMILESCC=[Zr+2].Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1
InChIInChI=1S/2C11H11.2C6H5ClO.C2H4.Zr/c2*1-8-6-10-4-3-5-11(10)7-9(8)2;2*7-5-1-3-6(8)4-2-5;1-2;/h2*3-7H,1-2H3;2*1-4,8H;1H,2H3;/q2*-1;;;;+2
InChIKeyJJJHNUFIEHNIFB-UHFFFAOYSA-N
XLogP10.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)?
The IUPAC name of bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+) (CID 87776666) is bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+).
What is the SMILES notation for bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)?
The canonical SMILES for bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+) is CC=[Zr+2].Cc1cc2cc[cH-]c2cc1C.Cc1cc2cc[cH-]c2cc1C.Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.
What is the InChIKey of bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)?
The InChIKey is JJJHNUFIEHNIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11.2C6H5ClO.C2H4.Zr/c2*1-8-6-10-4-3-5-11(10)7-9(8)2;2*7-5-1-3-6(8)4-2-5;1-2;/h2*3-7H,1-2H3;2*1-4,8H;1H,2H3;/q2*-1;;;;+2.
What are the key properties of bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+)?
bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+) has a molecular weight of 662.81 g/mol, XLogP of 10.80, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenol);bis(5,6-dimethyl-1H-inden-1-ide);ethylidenezirconium(2+) is sourced from PubChem (CID 87776666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).