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

C24H26O4S2Zr — CID 18521376

IUPACbis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)
SMILESCS(=O)c1cccc(O)c1.CS(=O)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H8O2S.2C5H5.Zr/c2*1-10(9)7-4-2-3-6(8)5-7;2*1-2-4-5-3-1;/h2*2-5,8H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyOFITWFNIAQQZQH-UHFFFAOYSA-N
MW533.83 g/mol
LogP4.87
Rot. Bonds2

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

bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+) (PubChem CID 18521376) has the molecular formula C24H26O4S2Zr and a molecular weight of 533.83 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)
PubChem CID18521376
Molecular FormulaC24H26O4S2Zr
Molecular Weight533.83 g/mol
Exact Mass532.03
IUPAC Namebis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)
SMILESCS(=O)c1cccc(O)c1.CS(=O)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H8O2S.2C5H5.Zr/c2*1-10(9)7-4-2-3-6(8)5-7;2*1-2-4-5-3-1;/h2*2-5,8H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyOFITWFNIAQQZQH-UHFFFAOYSA-N
XLogP4.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.83
LogP ≤ 54.87
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(1-(3-hydroxyphenyl)ethanone);zirconium(2+)
CID 18521262
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CID 22676282
bis(cyclopenta-1,3-diene);bis(3,4-dichlorophenol);zirconium(2+)
CID 22676061
bis(cyclopenta-1,3-diene);bis(2,6-dimethylphenol);zirconium(2+)
CID 22676114
cyclopenta-1,3-diene;phenol;titanium;hydrochloride
CID 173190949
CID 173257626
CID 173257626
bis(cyclopenta-1,3-diene);bis((4-hydroxyphenyl) acetate);zirconium(2+)
CID 18521338
benzhydrylidenetitanium(1+);3-tert-butylphenol;cyclopenta-1,3-diene
CID 87665704
bis(cyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
CID 22676095
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
CID 158996763
bis(cyclopenta-1,3-diene);zirconium(2+);dihydrobromide
CID 87133398
cyclopenta-1,3-diene;2-methylbenzene-1,3-dicarboxylic acid;zirconium
CID 174381358

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+) (CID 18521376) is bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+) is CS(=O)c1cccc(O)c1.CS(=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(3-methylsulfinylphenol);zirconium(2+)?
The InChIKey is OFITWFNIAQQZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8O2S.2C5H5.Zr/c2*1-10(9)7-4-2-3-6(8)5-7;2*1-2-4-5-3-1;/h2*2-5,8H,1H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(3-methylsulfinylphenol);zirconium(2+) has a molecular weight of 533.83 g/mol, XLogP of 4.87, 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(3-methylsulfinylphenol);zirconium(2+) is sourced from PubChem (CID 18521376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).