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

C28H30O2Zr — CID 141004777

IUPACbis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)
SMILESC=CCc1ccc(O)cc1.C=CCc1ccc(O)cc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C9H10O.2C5H5.Zr/c2*1-2-3-8-4-6-9(10)7-5-8;2*1-2-4-5-3-1;/h2*2,4-7,10H,1,3H2;2*1-5H;/q;;2*-1;+2
InChIKeyQWEAHWCZCWJQTQ-UHFFFAOYSA-N
MW489.77 g/mol
LogP7.05
Rot. Bonds4

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

bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+) (PubChem CID 141004777) has the molecular formula C28H30O2Zr and a molecular weight of 489.77 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)
PubChem CID141004777
Molecular FormulaC28H30O2Zr
Molecular Weight489.77 g/mol
Exact Mass488.13
IUPAC Namebis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)
SMILESC=CCc1ccc(O)cc1.C=CCc1ccc(O)cc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C9H10O.2C5H5.Zr/c2*1-2-3-8-4-6-9(10)7-5-8;2*1-2-4-5-3-1;/h2*2,4-7,10H,1,3H2;2*1-5H;/q;;2*-1;+2
InChIKeyQWEAHWCZCWJQTQ-UHFFFAOYSA-N
XLogP7.05
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.77
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-prop-2-enylphenoxy)phenol
CID 141330239
bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)
CID 141004924
bis(cyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
CID 141004832
2H-benzotriazole;phenol;prop-2-enylbenzene
CID 175270821
2-prop-1-en-2-ylphenol;3-prop-2-enylphenol;4-prop-2-enylphenol
CID 161146709
4-[2,4,6-tris(prop-2-enyl)phenyl]phenol
CID 70152198
bis(3-prop-2-enylphenol);zirconium(2+);dichloride
CID 174381876
bis(1-prop-2-enyl-4-(4-prop-2-enylphenyl)benzene);hydrate
CID 174815878
prop-2-enylbenzene
CID 159998516
bis(cyclopenta-1,3-diene);iron(2+);phenol
CID 173093815
CID 173215164
CID 173215164
prop-2-enylbenzene;dihydrochloride
CID 174768742

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+) (CID 141004777) is bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+) is C=CCc1ccc(O)cc1.C=CCc1ccc(O)cc1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)?
The InChIKey is QWEAHWCZCWJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O.2C5H5.Zr/c2*1-2-3-8-4-6-9(10)7-5-8;2*1-2-4-5-3-1;/h2*2,4-7,10H,1,3H2;2*1-5H;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+) has a molecular weight of 489.77 g/mol, XLogP of 7.05, 4 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(4-prop-2-enylphenol);zirconium(2+) is sourced from PubChem (CID 141004777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).