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

C22H20Br2O2Zr — CID 141004794

IUPACbis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESOc1ccccc1Br.Oc1ccccc1Br.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C6H5BrO.2C5H5.Zr/c2*7-5-3-1-2-4-6(5)8;2*1-2-4-5-3-1;/h2*1-4,8H;2*1-5H;/q;;2*-1;+2
InChIKeyRYAVNSCNNPNOKE-UHFFFAOYSA-N
MW567.43 g/mol
LogP7.12
Rot. Bonds

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

bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+) (PubChem CID 141004794) has the molecular formula C22H20Br2O2Zr and a molecular weight of 567.43 g/mol. Its IUPAC name is bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
PubChem CID141004794
Molecular FormulaC22H20Br2O2Zr
Molecular Weight567.43 g/mol
Exact Mass563.89
IUPAC Namebis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESOc1ccccc1Br.Oc1ccccc1Br.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C6H5BrO.2C5H5.Zr/c2*7-5-3-1-2-4-6(5)8;2*1-2-4-5-3-1;/h2*1-4,8H;2*1-5H;/q;;2*-1;+2
InChIKeyRYAVNSCNNPNOKE-UHFFFAOYSA-N
XLogP7.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.43
LogP ≤ 57.12
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(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+) (CID 141004794) is bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+) is Oc1ccccc1Br.Oc1ccccc1Br.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is RYAVNSCNNPNOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5BrO.2C5H5.Zr/c2*7-5-3-1-2-4-6(5)8;2*1-2-4-5-3-1;/h2*1-4,8H;2*1-5H;/q;;2*-1;+2.
What are the key properties of bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 567.43 g/mol, XLogP of 7.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 141004794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).