bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)

C22H18Cl4O2Zr — CID 22676061

IUPACbis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)
SMILESOc1ccc(Cl)c(Cl)c1.Oc1ccc(Cl)c(Cl)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C6H4Cl2O.2C5H5.Zr/c2*7-5-2-1-4(9)3-6(5)8;2*1-2-4-5-3-1;/h2*1-3,9H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyGNKXRZDDTZWRRH-UHFFFAOYSA-N
MW547.42 g/mol
LogP8.01
Rot. Bonds

About bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)

bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+) (PubChem CID 22676061) has the molecular formula C22H18Cl4O2Zr and a molecular weight of 547.42 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)
PubChem CID22676061
Molecular FormulaC22H18Cl4O2Zr
Molecular Weight547.42 g/mol
Exact Mass543.91
IUPAC Namebis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)
SMILESOc1ccc(Cl)c(Cl)c1.Oc1ccc(Cl)c(Cl)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C6H4Cl2O.2C5H5.Zr/c2*7-5-2-1-4(9)3-6(5)8;2*1-2-4-5-3-1;/h2*1-3,9H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyGNKXRZDDTZWRRH-UHFFFAOYSA-N
XLogP8.01
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 58.01
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(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+) (CID 22676061) is bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+) is Oc1ccc(Cl)c(Cl)c1.Oc1ccc(Cl)c(Cl)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)?
The InChIKey is GNKXRZDDTZWRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4Cl2O.2C5H5.Zr/c2*7-5-2-1-4(9)3-6(5)8;2*1-2-4-5-3-1;/h2*1-3,9H;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+) has a molecular weight of 547.42 g/mol, XLogP of 8.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+) is sourced from PubChem (CID 22676061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).