Geometry & MOs

Info

ID:

1111

PubChem CID:

3801

Reduced:

Cl4N4C25H27 (1)

Stoich.:

A4B4C25D27 (1)

Weight, g/mol:

525.096033

ΔHf, kcal/mol:

38.66

Dipole, Da:

4.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.322979

Charge, e:

 1

Chem-info

IUPAC name:

5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole

Drug info:

PubChemData

Smile

CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl

DOS

IR

Vibrations