Geometry & MOs

Info

ID:

181420

PubChem CID:

76745593

Reduced:

NaS2N3O7C47H49 (1)

Stoich.:

AB2C3D7E47F49 (1)

Weight, g/mol:

840.051099

ΔHf, kcal/mol:

-161.38

Dipole, Da:

14.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.995315

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[4-(2-formyloxyethenyl)pyridin-2-yl]pyridin-4-yl]ethenyl formate;2-(3-methoxyphenyl)-1H-imidazo[4,5-f][1,10]phenanthroline;ruthenium(2+);dithiocyanate

Drug info:

PubChemData

Smile

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC(=C(C=C2)C(C3=CC=C(C=C3)NC4=CC=C(C=C4)OCC)C5=C(C=C(C=C5)N(CC)CC6=CC(=CC=C6)S(=O)(=O)[O-])C)C.[Na+]

DOS

IR

Vibrations