chempirical

Ethynylferrocene

C12H10FeCAS 1271-47-2210.06 g/mol

Open in Covalent MOL file
CH−CH−Fe2+
Alkyne

Properties

Molecular formula
C12H10Fe
Molar mass
210.06 g/mol
Exact mass
210.0132 Da
logP
2.79Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
1271-47-2
SMILES
C#CC1=C[CH-]C=C1.[CH-]1C=CC=C1.[Fe+2]
InChIKey
BXSUNBWPHNMDRM-UHFFFAOYSA-N
InChI
InChI=1S/C7H5.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h1,3-6H;1-5H;/q2*-1;+2

Weigh it out

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

Work with Ethynylferrocene

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

Ferrocene102-54-542 % similar Benzoylferrocene1272-44-240 % similar 1,4-Diethynylbenzene935-14-836 % similar Vinylferrocene1271-51-833 % similar Ethylferrocene1273-89-833 % similar 1,1′-Dibenzoylferrocene12180-80-233 % similar Ferrocenecarboxylic acid1271-42-731 % similar N,N-Dimethylaminomethylferrocene1271-86-931 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook