Geometry & MOs

Info

ID:	396211
PubChem CID:	135027725
Reduced:	N2O7C28H30 (1)
Stoich.:	A2B7C28D30 (1)
Weight, g/mol:	453.09396
ΔH_f, kcal/mol:	-166.57
Dipole, Da:	5.39
IP(EA), eV:	-9.46(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7S,7aS)-2-(4-bromo-2-tert-butylphenyl)-7-phenyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

Drug info:

PubChemData

Smile

CC(=O)O[C@]1(CC2C(OC3[C@@]2(C(C1OC3=O)OCC4=CC=CC=C4)N=C=NCC5=CC=CC=C5)OC)C

DOS

IR

Vibrations