Geometry & MOs

Info

ID:

167443

PubChem CID:

74829193

Reduced:

ZnS2N4O4C34H34 (1)

Stoich.:

AB2C4D4E34F34 (1)

Weight, g/mol:

681.129259

ΔHf, kcal/mol:

170.97

Dipole, Da:

12.21

IP(EA), eV:

 -8.58(-2.43)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

1-[13,17-bis(2-carboxyethyl)-3,8,12,18-tetramethyl-7-(thiiran-1-ium-2-yl)-21H-porphyrin-23-id-2-yl]ethenethiolate;iron(2+)

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1N2)C(C)S)C)C)CCC(=O)O)C(=C3C)CCC(=O)O)C(=C)[S-].[Zn+2]

DOS

IR

Vibrations