Geometry & MOs

Info

ID:

408968

PubChem CID:

135081741

Reduced:

ClNNiOPH44C52 (1)

Stoich.:

ABCDEF44G52 (1)

Weight, g/mol:

425.154642

ΔHf, kcal/mol:

280.14

Dipole, Da:

2.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.882735

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-4-chloro-6-[(2,6-diphenylanilino)methylidene]-2-propan-2-ylcyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C)C1=CC(=C/C(=C/NC2=C(C=CC=C2C3=CC=CC=C3)C4=CC=CC=C4)/C1=O)Cl.C1=CC=[C-]C=C1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Ni]

DOS

IR

Vibrations