Geometry & MOs

Info

ID:	123949
PubChem CID:	50867355
Reduced:	FON3C26H28 (1)
Stoich.:	ABC3D26E28 (1)
Weight, g/mol:	541.08349
ΔH_f, kcal/mol:	-23.1
Dipole, Da:	6.71
IP(EA), eV:	-8.33(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=O)/C(=C/C2=CC3=C(C=C2F)N(C(C=C3C)(C)C)CC)/C#N

DOS

IR

Vibrations