chempirical

1,1′-Dibenzoylferrocene

C24H18FeO2CAS 12180-80-2394.25 g/mol

Open in Covalent MOL file
OCH−OCH−Fe2+
Ketone

Properties

Molecular formula
C24H18FeO2
Molar mass
394.25 g/mol
Exact mass
394.0656 Da
Density
1.42 g/mL
Melting point
105–106 °C
logP
5.27Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
12180-80-2
SMILES
O=C(c1ccccc1)c1cc[cH-]c1.O=C(c1ccccc1)c1cc[cH-]c1.[Fe+2]
InChIKey
RFFFQOLCTAEBMA-UHFFFAOYSA-N
InChI
InChI=1S/2C12H9O.Fe/c2*13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;/h2*1-9H;/q2*-1;+2

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

6 names
  • Ferrocene, 1,1′-dibenzoyl-
  • Ketone, cyclopentadienyl phenyl, iron deriv.
  • Ketone, cyclopentadienyl phenyl, Fe deriv.
  • Dibenzoylferrocene
  • NSC 223086
  • Iron, bis(benzoylcyclopentadienyl)-

Work with 1,1′-Dibenzoylferrocene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzoylferrocene1272-44-290 % similar 1,4-Dibenzoylbenzene3016-97-554 % similar 1,3-Dibenzoylbenzene3770-82-948 % similar 4-Phenylbenzophenone2128-93-047 % similar 4-Benzoylpyridine14548-46-045 % similar 1,2-Dibenzoylbenzene1159-86-045 % similar 4-Aminobenzophenone1137-41-344 % similar 4-Hydroxybenzophenone1137-42-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook