Geometry & MOs

Info

ID:	167613
PubChem CID:	74847368
Reduced:	SN2O3C28H28 (1)
Stoich.:	AB2C3D28E28 (1)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	-53.12
Dipole, Da:	7.84
IP(EA), eV:	-9.18(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodec-3(7)-ene-2,6-dione

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(=O)N(CC2=COC3CCCCC3C2=O)C4=CC=C(C=C4)C5=CC=CC=C5

DOS

IR

Vibrations