Geometry & MOs

Info

ID:

51955

PubChem CID:

12014726

Reduced:

ClSO2N3H20C27 (1)

Stoich.:

ABC2D3E20F27 (1)

Weight, g/mol:

519.057503

ΔHf, kcal/mol:

52.05

Dipole, Da:

1.34

IP(EA), eV:

 -8.73(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2R,6S)-7-(4-chlorophenyl)-9-(4-chlorophenyl)sulfanyl-4-phenyl-4,7,8-triazatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H]4C=CC=C(N4N([C@@H]3C2=O)C5=CC=C(C=C5)Cl)SC6=CC=CC=C6

DOS

IR

Vibrations