Geometry & MOs

Info

ID:	51316
PubChem CID:	12013962
Reduced:	NH4C6 (6)
Stoich.:	AB4C6 (6)
Weight, g/mol:	311.188529
ΔH_f, kcal/mol:	285.86
Dipole, Da:	0.68
IP(EA), eV:	-9.29(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-tert-butylphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)C(=C2C(=C(C3=CN=CC=C3)C4=CN=CC=C4)C2=C(C5=CN=CC=C5)C6=CN=CC=C6)C7=CN=CC=C7

DOS

IR

Vibrations