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

C26H26O4Zr — CID 18521262

IUPACbis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)
SMILESCC(=O)c1cccc(O)c1.CC(=O)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H8O2.2C5H5.Zr/c2*1-6(9)7-3-2-4-8(10)5-7;2*1-2-4-5-3-1;/h2*2-5,10H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyDZDROESGOCGYAQ-UHFFFAOYSA-N
MW493.71 g/mol
LogP5.80
Rot. Bonds2

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

bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+) (PubChem CID 18521262) has the molecular formula C26H26O4Zr and a molecular weight of 493.71 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)
PubChem CID18521262
Molecular FormulaC26H26O4Zr
Molecular Weight493.71 g/mol
Exact Mass492.09
IUPAC Namebis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)
SMILESCC(=O)c1cccc(O)c1.CC(=O)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H8O2.2C5H5.Zr/c2*1-6(9)7-3-2-4-8(10)5-7;2*1-2-4-5-3-1;/h2*2-5,10H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyDZDROESGOCGYAQ-UHFFFAOYSA-N
XLogP5.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)
CID 18521376
bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 22676282
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
CID 87665704
bis(cyclopenta-1,3-diene);bis(2,6-dimethylphenol);zirconium(2+)
CID 22676114
cyclopenta-1,3-diene;phenol;titanium;hydrochloride
CID 173190949
bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)
CID 22676061
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
carbanide;cyclopenta-1,3-diene;titanium(3+);tribenzoate
CID 173275087
2-bromo-4-methylphenol;1-(3-hydroxyphenyl)ethanone
CID 67836332
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
1-(2-hydroxyphenyl)ethanone;1-(3-hydroxyphenyl)ethanone;1-(4-hydroxyphenyl)ethanone
CID 158730287
3-[3-(3-hydroxyphenyl)but-2-en-2-yl]phenol
CID 23766294

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+) (CID 18521262) is bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+) is CC(=O)c1cccc(O)c1.CC(=O)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)?
The InChIKey is DZDROESGOCGYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2.2C5H5.Zr/c2*1-6(9)7-3-2-4-8(10)5-7;2*1-2-4-5-3-1;/h2*2-5,10H,1H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+) has a molecular weight of 493.71 g/mol, XLogP of 5.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(1-(3-hydroxyphenyl)ethanone);zirconium(2+) is sourced from PubChem (CID 18521262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).