Geometry & MOs

Info

ID:	123892
PubChem CID:	50864204
Reduced:	BrN2H21C22 (1)
Stoich.:	AB2C21D22 (1)
Weight, g/mol:	431.166748
ΔH_f, kcal/mol:	87.25
Dipole, Da:	4.53
IP(EA), eV:	-7.88(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

CC1=CC(N(C2=C1C=C(C=C2)/C=C(\C#N)/C3=CC(=CC=C3)Br)C)(C)C

DOS

IR

Vibrations