Geometry & MOs

Info

ID:	44247
PubChem CID:	10502174
Reduced:	N2H19C31 (1)
Stoich.:	A2B19C31 (1)
Weight, g/mol:	419.014213
ΔH_f, kcal/mol:	189.27
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.216281
Charge, e:	0

Chem-info

IUPAC name:

4,5-dimethyl-2-[4-methyl-5-[(1E,3E)-4-(4-nitrophenyl)buta-1,3-dienyl]-1,3-dithiol-2-ylidene]-1,3-dithiole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=C2C3=CC=CC=C3C4=CC=CC=C42)[C]5C6=C(C7=C5C=CC=N7)N=CC=C6

DOS

IR

Vibrations