1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)

C25H20FeO2 — CID 162009578

IUPAC1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)
SMILES[Fe+2].[O-]C(=C1C=CC=C1)c1ccccc1.[O-]C(Cc1ccccc1)=C1C=CC=C1
InChIInChI=1S/C13H12O.C12H10O.Fe/c14-13(12-8-4-5-9-12)10-11-6-2-1-3-7-11;13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h1-9,14H,10H2;1-9,13H;/q;;+2/p-2
InChIKeyOXXZAQCDHVANSJ-UHFFFAOYSA-L
MW408.28 g/mol
LogP3.85
Rot. Bonds3

About 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)

1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+) (PubChem CID 162009578) has the molecular formula C25H20FeO2 and a molecular weight of 408.28 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+).

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)
PubChem CID162009578
Molecular FormulaC25H20FeO2
Molecular Weight408.28 g/mol
Exact Mass408.08
IUPAC Name1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)
SMILES[Fe+2].[O-]C(=C1C=CC=C1)c1ccccc1.[O-]C(Cc1ccccc1)=C1C=CC=C1
InChIInChI=1S/C13H12O.C12H10O.Fe/c14-13(12-8-4-5-9-12)10-11-6-2-1-3-7-11;13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h1-9,14H,10H2;1-9,13H;/q;;+2/p-2
InChIKeyOXXZAQCDHVANSJ-UHFFFAOYSA-L
XLogP3.85
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate;1-cyclopenta-2,4-dien-1-ylidene-2-oxo-2-phenylethanolate;iron(2+)
CID 159102143
[(E)-1-phenylbut-2-en-2-yl]benzene
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lithium 2-phenylacetate
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ethane-1,2-diol;[(E)-1,3,4-triphenylbut-2-en-2-yl]benzene
CID 70616201
bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate);iron
CID 171395328
[(Z)-5-bromo-1-phenylpent-2-en-2-yl]benzene
CID 19703232
(E)-4-hydroxy-1,3-diphenylbut-3-en-2-one
CID 21320938
2-phenylethanimidate
CID 23369568
[(E)-5-fluoro-1-phenylpent-2-en-2-yl]benzene
CID 134934904
1,6-diphenylhexane-1,2,3,4,5-pentone
CID 90108390
(E)-1,2-diphenylethene-1,2-diolate
CID 14292352
N-(1-cyclopenta-2,4-dien-1-ylideneethyl)benzenecarbohydrazonate
CID 4166272

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)?
The IUPAC name of 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+) (CID 162009578) is 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+).
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+) is [Fe+2].[O-]C(=C1C=CC=C1)c1ccccc1.[O-]C(Cc1ccccc1)=C1C=CC=C1.
What is the InChIKey of 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)?
The InChIKey is OXXZAQCDHVANSJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H12O.C12H10O.Fe/c14-13(12-8-4-5-9-12)10-11-6-2-1-3-7-11;13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h1-9,14H,10H2;1-9,13H;/q;;+2/p-2.
What are the key properties of 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+)?
1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+) has a molecular weight of 408.28 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-ylidene-2-phenylethanolate;cyclopenta-2,4-dien-1-ylidene(phenyl)methanolate;iron(2+) is sourced from PubChem (CID 162009578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).