Geometry & MOs

Info

ID:	229531
PubChem CID:	87567951
Reduced:	NTiCl2H28C30 (1)
Stoich.:	ABC2D28E30 (1)
Weight, g/mol:	439.16444
ΔH_f, kcal/mol:	74.52
Dipole, Da:	3.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.379147
Charge, e:	0

Chem-info

IUPAC name:

3-[4,5-diamino-3-(4-cyanophenyl)-2-nitrophenoxy]-2,4-dimethyl-6-prop-1-enylbenzonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)[N-]C(C)C2=CC=CC=C2C3=CC=CC4=C3CC5=CC=CC=C54)C.[Cl-].[Cl-].[Ti+3]

DOS

IR

Vibrations