Geometry & MOs

Info

ID:

15672

PubChem CID:

447118

Reduced:

FeN4O6C34H37 (1)

Stoich.:

AB4C6D34E37 (1)

Weight, g/mol:

653.206246

ΔHf, kcal/mol:

-114.13

Dipole, Da:

9.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.787143

Charge, e:

 1

Chem-info

IUPAC name:

3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+);oxooxidanium

Drug info:

PubChemData

Smile

CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)CCC(=O)O)CCC(=O)O)C)C(=C3CC)C)C.[OH+]=O.[Fe+2]

DOS

IR

Vibrations