Geometry & MOs

Info

ID:

181392

PubChem CID:

76741403

Reduced:

FSN4O4C26H29 (1)

Stoich.:

ABC4D4E26F29 (1)

Weight, g/mol:

814.272551

ΔHf, kcal/mol:

-123.34

Dipole, Da:

5.37

IP(EA), eV:

 -8.56(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[7,12-bis(ethenyl)-18-[6-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-3-oxohexyl]-3,8,13,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid;carbanide;iron(3+)

Drug info:

PubChemData

Smile

CCC(=O)C1=CC(=C(C=C1)NC2=NC=C(C(=N2)CC3CC4=CC=CC=C4C3N(C)S(=O)(=O)C)F)OC

DOS

IR

Vibrations