Geometry & MOs

Info

ID:	327160
PubChem CID:	126689126
Reduced:	NOSC22H29 (2)
Stoich.:	ABCD22E29 (2)
Weight, g/mol:	710.393971
ΔH_f, kcal/mol:	-70.11
Dipole, Da:	2.85
IP(EA), eV:	-7.96(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z)-1-dodecyl-3-(1-dodecyl-2-oxo-[1]benzothiolo[3,2-b]pyrrol-3-ylidene)-[1]benzothiolo[3,2-b]pyrrol-2-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCCN1C2=C(/C(=C\3/C4=C(C5=CC=CC=C5S4)N(C3=O)CCCCCCCCCCCC)/C1=O)SC6=CC=CC=C62

DOS

IR

Vibrations