bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)

C30H34O2Zr — CID 141004924

IUPACbis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)
SMILESC=CCc1cccc(C)c1O.C=CCc1cccc(C)c1O.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C10H12O.2C5H5.Zr/c2*1-3-5-9-7-4-6-8(2)10(9)11;2*1-2-4-5-3-1;/h2*3-4,6-7,11H,1,5H2,2H3;2*1-5H;/q;;2*-1;+2
InChIKeyGTSWLJOZJOBJOT-UHFFFAOYSA-N
MW517.82 g/mol
LogP7.67
Rot. Bonds4

About bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)

bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+) (PubChem CID 141004924) has the molecular formula C30H34O2Zr and a molecular weight of 517.82 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)
PubChem CID141004924
Molecular FormulaC30H34O2Zr
Molecular Weight517.82 g/mol
Exact Mass516.16
IUPAC Namebis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)
SMILESC=CCc1cccc(C)c1O.C=CCc1cccc(C)c1O.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C10H12O.2C5H5.Zr/c2*1-3-5-9-7-4-6-8(2)10(9)11;2*1-2-4-5-3-1;/h2*3-4,6-7,11H,1,5H2,2H3;2*1-5H;/q;;2*-1;+2
InChIKeyGTSWLJOZJOBJOT-UHFFFAOYSA-N
XLogP7.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.82
LogP ≤ 57.67
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'}

Analyze bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+) with MolForge

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Related Compounds

ethyl 2-hydroxy-3-prop-2-enylbenzoate
CID 71331435
2-[(E)-3-chloroprop-2-enyl]-6-methylphenol
CID 13459628
1,2-dimethyl-3-prop-2-enylbenzene;hydrochloride
CID 175387525
bis(cyclopenta-1,3-diene);bis(4-prop-2-enylphenol);zirconium(2+)
CID 141004777
methane;1-methyl-2-prop-2-enylbenzene
CID 174365033
1-methyl-2-prop-2-enylbenzene;sulfane
CID 174918280
2-[(2-hydroxy-3-methylphenyl)methyl]-6-methylphenol
CID 164967326
N',2-dihydroxy-3-prop-2-enylbenzenecarboximidamide
CID 165345619
2-[2,6-bis(prop-2-enyl)phenyl]-1,3-bis(prop-2-enyl)benzene
CID 173186666
2-(2-hydroxy-3-prop-2-enylanilino)-6-prop-2-enylphenol
CID 70357054
2-fluoro-3-methyl-6-prop-2-enylphenol
CID 107657766
2-methyl-6-[(N-prop-2-enylanilino)methyl]phenol
CID 70317001

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+) (CID 141004924) is bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+) is C=CCc1cccc(C)c1O.C=CCc1cccc(C)c1O.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)?
The InChIKey is GTSWLJOZJOBJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12O.2C5H5.Zr/c2*1-3-5-9-7-4-6-8(2)10(9)11;2*1-2-4-5-3-1;/h2*3-4,6-7,11H,1,5H2,2H3;2*1-5H;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(2-methyl-6-prop-2-enylphenol);zirconium(2+) has a molecular weight of 517.82 g/mol, XLogP of 7.67, 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(2-methyl-6-prop-2-enylphenol);zirconium(2+) is sourced from PubChem (CID 141004924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).