Geometry & MOs

Info

ID:

84427

PubChem CID:

49866411

Reduced:

FeN2S2O3C14H16 (1)

Stoich.:

AB2C2D3E14F16 (1)

Weight, g/mol:

584.263485

ΔHf, kcal/mol:

-74.87

Dipole, Da:

7.0

IP(EA), eV:

 -7.34(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2Z,5E)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CN1[C@@H](CS[C@@H]1[C@H]2CS/C(=C/3\C=CC=CC3=O)/N2)C(=O)O.[Fe]

DOS

IR

Vibrations