Geometry & MOs

Info

ID:	395168
PubChem CID:	135024836
Reduced:	O3N10C40H42 (1)
Stoich.:	A3B10C40D42 (1)
Weight, g/mol:	286.048607
ΔH_f, kcal/mol:	92.21
Dipole, Da:	5.81
IP(EA), eV:	-8.56(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzodithiol-2-yl)-2-(4-methylphenyl)acetaldehyde

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC2=NC=NN3C2=C(C=C3)CC4=CC(=C5N4N=CN=C5NC6=CC(=CC=C6)OC)CN7CC[C@H]([C@@H](C7)O)NCC8=CC=CC=C8

DOS

IR

Vibrations