bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)

C28H22FeO2 — CID 50922660

IUPACbis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)
SMILES[Fe+2].[O-]C(/C=C/c1ccccc1)=C1C=CC=C1.[O-]C(/C=C/c1ccccc1)=C1C=CC=C1
InChIInChI=1S/2C14H12O.Fe/c2*15-14(13-8-4-5-9-13)11-10-12-6-2-1-3-7-12;/h2*1-11,15H;/q;;+2/p-2/b2*11-10+;
InChIKeyVRIXXSDBNHSOSQ-OFLUISNTSA-L
MW446.33 g/mol
LogP4.88
Rot. Bonds4

About bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)

bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+) (PubChem CID 50922660) has the molecular formula C28H22FeO2 and a molecular weight of 446.33 g/mol. Its IUPAC name is bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+).

Molecular Properties

Compound Namebis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)
PubChem CID50922660
Molecular FormulaC28H22FeO2
Molecular Weight446.33 g/mol
Exact Mass446.10
IUPAC Namebis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)
SMILES[Fe+2].[O-]C(/C=C/c1ccccc1)=C1C=CC=C1.[O-]C(/C=C/c1ccccc1)=C1C=CC=C1
InChIInChI=1S/2C14H12O.Fe/c2*15-14(13-8-4-5-9-13)11-10-12-6-2-1-3-7-12;/h2*1-11,15H;/q;;+2/p-2/b2*11-10+;
InChIKeyVRIXXSDBNHSOSQ-OFLUISNTSA-L
XLogP4.88
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.88
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

sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
potassium 2-oxo-4-phenylbut-3-enoate
CID 67784014
(E)-2-oxo-4-phenylbut-3-enoate
CID 6994167
bis(1-cyclopenta-2,4-dien-1-ylidenepent-2-en-1-olate);iron(2+)
CID 157072709
(3,4-difluoro-6-phenylhexa-1,3,5-trienyl)benzene
CID 53441080
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372

Frequently Asked Questions

What is the IUPAC name of bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)?
The IUPAC name of bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+) (CID 50922660) is bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+).
What is the SMILES notation for bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)?
The canonical SMILES for bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+) is [Fe+2].[O-]C(/C=C/c1ccccc1)=C1C=CC=C1.[O-]C(/C=C/c1ccccc1)=C1C=CC=C1.
What is the InChIKey of bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)?
The InChIKey is VRIXXSDBNHSOSQ-OFLUISNTSA-L. The full InChI is InChI=1S/2C14H12O.Fe/c2*15-14(13-8-4-5-9-13)11-10-12-6-2-1-3-7-12;/h2*1-11,15H;/q;;+2/p-2/b2*11-10+;.
What are the key properties of bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)?
bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+) has a molecular weight of 446.33 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+) is sourced from PubChem (CID 50922660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).