Geometry & MOs

Info

ID:	219786
PubChem CID:	85164895
Reduced:	ClSO4N5H24C31 (1)
Stoich.:	ABC4D5E24F31 (1)
Weight, g/mol:	598.004692
ΔH_f, kcal/mol:	-6.12
Dipole, Da:	9.42
IP(EA), eV:	-8.32(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-diphenyl-1,4-dithioniabicyclo[2.2.2]octane;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C(=O)C(=C1N)C#N)N=C2N(C(=CS2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C5=CC=C(C=C5)OC

DOS

IR

Vibrations