Geometry & MOs

Info

ID:

222961

PubChem CID:

85333523

Reduced:

NiN4O4C42H48 (1)

Stoich.:

AB4C4D42E48 (1)

Weight, g/mol:

674.383206

ΔHf, kcal/mol:

316.64

Dipole, Da:

9.74

IP(EA), eV:

 -7.62(-3.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[10-(2-carboxyethenyl)-2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCC1=C(C2=C(C3=NC(=CC4=NC(=C(C5=C(C(=C(N5)C=C1N2)CC)CC)C=CC(=O)[O-])C(=C4CC)CC)C(=C3CC)CC)C=CC(=O)[O-])CC.[Ni+2]

DOS

IR

Vibrations