bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)

C26H28Br2O2Zr — CID 87844718

IUPACbis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCc1ccc[c-]1C.Cc1ccc[c-]1C.Oc1ccccc1Br.Oc1ccccc1Br.[Zr+2]
InChIInChI=1S/2C7H9.2C6H5BrO.Zr/c2*1-6-4-3-5-7(6)2;2*7-5-3-1-2-4-6(5)8;/h2*3-5H,1-2H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyZDDWHXWCUVAGPQ-UHFFFAOYSA-N
MW623.54 g/mol
LogP8.35
Rot. Bonds

About bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)

bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 87844718) has the molecular formula C26H28Br2O2Zr and a molecular weight of 623.54 g/mol. Its IUPAC name is bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID87844718
Molecular FormulaC26H28Br2O2Zr
Molecular Weight623.54 g/mol
Exact Mass619.95
IUPAC Namebis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCc1ccc[c-]1C.Cc1ccc[c-]1C.Oc1ccccc1Br.Oc1ccccc1Br.[Zr+2]
InChIInChI=1S/2C7H9.2C6H5BrO.Zr/c2*1-6-4-3-5-7(6)2;2*7-5-3-1-2-4-6(5)8;/h2*3-5H,1-2H3;2*1-4,8H;/q2*-1;;;+2
InChIKeyZDDWHXWCUVAGPQ-UHFFFAOYSA-N
XLogP8.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.54
LogP ≤ 58.35
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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Related Compounds

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CID 157131819
bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
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CID 70539432
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CID 67709746
CID 67709746
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CID 20654665
2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol
CID 160533042
zinc;2-bromo-4-methylphenol;oxygen(2-)
CID 174743291
(2-bromophenyl)phosphane;ethane
CID 91051299
1-(2-bromo-6-hydroxyphenyl)ethanone
CID 53407096

Frequently Asked Questions

What is the IUPAC name of bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+) (CID 87844718) is bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+) is Cc1ccc[c-]1C.Cc1ccc[c-]1C.Oc1ccccc1Br.Oc1ccccc1Br.[Zr+2].
What is the InChIKey of bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is ZDDWHXWCUVAGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9.2C6H5BrO.Zr/c2*1-6-4-3-5-7(6)2;2*7-5-3-1-2-4-6(5)8;/h2*3-5H,1-2H3;2*1-4,8H;/q2*-1;;;+2.
What are the key properties of bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+)?
bis(2-bromophenol);bis(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 623.54 g/mol, XLogP of 8.35, 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(1,5-dimethylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 87844718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).