bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)

C38H28Cl2O2Zr — CID 87775583

IUPACbis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)
SMILESOc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C6H5ClO.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*7-5-1-3-6(8)4-2-5;/h2*1-9H;2*1-4,8H;/q2*-1;;;+2
InChIKeyZJGYEMSSQJEVHT-UHFFFAOYSA-N
MW678.77 g/mol
LogP11.51
Rot. Bonds

About bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)

bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+) (PubChem CID 87775583) has the molecular formula C38H28Cl2O2Zr and a molecular weight of 678.77 g/mol. Its IUPAC name is bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+).

Molecular Properties

Compound Namebis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)
PubChem CID87775583
Molecular FormulaC38H28Cl2O2Zr
Molecular Weight678.77 g/mol
Exact Mass676.05
IUPAC Namebis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)
SMILESOc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/2C13H9.2C6H5ClO.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*7-5-1-3-6(8)4-2-5;/h2*1-9H;2*1-4,8H;/q2*-1;;;+2
InChIKeyZJGYEMSSQJEVHT-UHFFFAOYSA-N
XLogP11.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 511.51
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(9H-fluoren-9-ide);zirconium(2+)?
The IUPAC name of bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+) (CID 87775583) is bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+).
What is the SMILES notation for bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)?
The canonical SMILES for bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+) is Oc1ccc(Cl)cc1.Oc1ccc(Cl)cc1.[Zr+2].c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)?
The InChIKey is ZJGYEMSSQJEVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9.2C6H5ClO.Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*7-5-1-3-6(8)4-2-5;/h2*1-9H;2*1-4,8H;/q2*-1;;;+2.
What are the key properties of bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+)?
bis(4-chlorophenol);bis(9H-fluoren-9-ide);zirconium(2+) has a molecular weight of 678.77 g/mol, XLogP of 11.51, 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(9H-fluoren-9-ide);zirconium(2+) is sourced from PubChem (CID 87775583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).