Geometry & MOs

Info

ID:	181673
PubChem CID:	76773620
Reduced:	SN2O6C35H44 (1)
Stoich.:	AB2C6D35E44 (1)
Weight, g/mol:	461.177805
ΔH_f, kcal/mol:	-201.6
Dipole, Da:	4.37
IP(EA), eV:	-8.72(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-tert-butyl-6-[(2,3,4,5,6-pentafluoroanilino)methylidene]-2-(2-phenylpropan-2-yl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(CC(=O)C1=CC(=CC(=C1)C(=O)CCC(C2CCC(N2C)CC3=CC(=CC=C3)OC)O)N(C)S(=O)(=O)C)C4=CC=CC=C4

DOS

IR

Vibrations