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

C28H34O2Zr — CID 141004762

IUPACbis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)
SMILESCc1ccc(O)c(C)c1C.Cc1ccc(O)c(C)c1C.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C9H12O.2C5H5.Zr/c2*1-6-4-5-9(10)8(3)7(6)2;2*1-2-4-5-3-1;/h2*4-5,10H,1-3H3;2*1-5H;/q;;2*-1;+2
InChIKeyULCGYUHFIGCNMI-UHFFFAOYSA-N
MW493.80 g/mol
LogP7.44
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+) (PubChem CID 141004762) has the molecular formula C28H34O2Zr and a molecular weight of 493.80 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)
PubChem CID141004762
Molecular FormulaC28H34O2Zr
Molecular Weight493.80 g/mol
Exact Mass492.16
IUPAC Namebis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)
SMILESCc1ccc(O)c(C)c1C.Cc1ccc(O)c(C)c1C.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C9H12O.2C5H5.Zr/c2*1-6-4-5-9(10)8(3)7(6)2;2*1-2-4-5-3-1;/h2*4-5,10H,1-3H3;2*1-5H;/q;;2*-1;+2
InChIKeyULCGYUHFIGCNMI-UHFFFAOYSA-N
XLogP7.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 57.44
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

ethanol;2,3,4-trimethylphenol
CID 162191958
formic acid;2,3,4-trimethylphenol
CID 67747401
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
bis(2,3-dimethylphenol);zirconium(2+);dichloride
CID 174478108
chromium;cyclopenta-1,3-diene;1,2,3,4,5,6-hexamethylbenzene
CID 624342
1,1-diphenylpropane-1,2-diol;2,3,4-trimethylphenol
CID 69221223
bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 141004794
2-methylbenzene-1,3-diol
CID 139200813
ruthenium;1,2,3,4-tetramethylbenzene
CID 158325243
2,3-dimethylphenol;bis(2-methylphenol)
CID 67655814
2-amino-3,4-dimethylphenol;ethane
CID 145309295
2,3-dimethylphenol;2,4-dimethylphenol
CID 67827029

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+) (CID 141004762) is bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+) is Cc1ccc(O)c(C)c1C.Cc1ccc(O)c(C)c1C.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)?
The InChIKey is ULCGYUHFIGCNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O.2C5H5.Zr/c2*1-6-4-5-9(10)8(3)7(6)2;2*1-2-4-5-3-1;/h2*4-5,10H,1-3H3;2*1-5H;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(2,3,4-trimethylphenol);zirconium(2+) has a molecular weight of 493.80 g/mol, XLogP of 7.44, 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(2,3,4-trimethylphenol);zirconium(2+) is sourced from PubChem (CID 141004762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).