Geometry & MOs

Info

ID:	45113
PubChem CID:	10508127
Reduced:	BBrN2O6C31H34 (1)
Stoich.:	ABC2D6E31F34 (1)
Weight, g/mol:	619.869512
ΔH_f, kcal/mol:	-186.02
Dipole, Da:	3.25
IP(EA), eV:	-8.18(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,9-bis(benzylsulfanyl)-5,10-dichloro-[1,3]benzodithiolo[7,6-g][1,3]benzodithiole-2,7-dione

Drug info:

PubChemData

Smile

B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2C3=C(C=NN3C4=CC=CC=C4)C5=CC(=C(C=C5Br)OC)OC)OC)OC

DOS

IR

Vibrations