Geometry & MOs

Info

ID:	39816
PubChem CID:	8142468
Reduced:	F3N3O4C19H20 (1)
Stoich.:	A3B3C4D19E20 (1)
Weight, g/mol:	429.266779
ΔH_f, kcal/mol:	-254.83
Dipole, Da:	4.63
IP(EA), eV:	-8.55(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-ditert-butyl-6-[[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NN[C@](C(=O)OC)(C(F)(F)F)NC(=O)C2=CC=CC=C2OC

DOS

IR

Vibrations