Geometry & MOs

Info

ID:	314477
PubChem CID:	126621886
Reduced:	SN3H33C52 (1)
Stoich.:	AB3C33D52 (1)
Weight, g/mol:	431.098
ΔH_f, kcal/mol:	228.2
Dipole, Da:	2.99
IP(EA), eV:	-8.12(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-nitro-5-phenylphenyl)naphtho[2,1-b][1]benzothiole

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=C(C3=CC4=C(C=C3C=C2)C5=CC=CC=C5N4C6=NC7=C(C8=CC=CC=C8C9=CC=CC=C97)C(=N6)C1=CC2=C(C=C1)SC1=CC=CC=C12)C

DOS

IR

Vibrations