Geometry & MOs

Info

ID:

327154

PubChem CID:

126689114

Reduced:

NO7C26H41 (1)

Stoich.:

AB7C26D41 (1)

Weight, g/mol:

610.181613

ΔHf, kcal/mol:

-269.01

Dipole, Da:

7.55

IP(EA), eV:

 -10.34(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9Z)-11-(2-ethylhexyl)-9-[11-(2-ethylhexyl)-10-oxo-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-9-ylidene]-3,7-dithia-11-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-trien-10-one

Drug info:

PubChemData

Smile

COC(=O)CCCCCCCCCCCCCCCCCOC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]

DOS

IR

Vibrations