Geometry & MOs

Info

ID:	437183
PubChem CID:	135215532
Reduced:	ON2H42C70 (1)
Stoich.:	AB2C42D70 (1)
Weight, g/mol:	413.98446
ΔH_f, kcal/mol:	485.25
Dipole, Da:	5.41
IP(EA), eV:	-8.09(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-bromo-5-chlorophenyl)-8-propyldibenzothiophene

Drug info:

Smile

C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC(=C3)C4=C5C(=CC=C4)C6=C(C57C8=CC=CC=C8C9(C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C71)C=C1C2=CC=CC=C2OC1=C6)C1=CC2=CC=CC=C2C=C1

DOS

IR

Vibrations