Geometry & MOs

Info

ID:

163214

PubChem CID:

57654849

Reduced:

SH3O3C5 (2)

Stoich.:

AB3C3D5 (2)

Weight, g/mol:

1096.355715

ΔHf, kcal/mol:

-177.66

Dipole, Da:

7.63

IP(EA), eV:

 -9.53(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

(2'E)-4',6'-dichloro-2'-[(E)-3-[1-[[4-[[2-[(E,3E)-3-(4',6'-dichloro-1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole]

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)S(=O)(=O)[O-])C(=CC=C2)S(=O)(=O)[O-]

DOS

IR

Vibrations