Geometry & MOs

Info

ID:

45041

PubChem CID:

10507442

Reduced:

BrClNO4H25C30 (1)

Stoich.:

ABCD4E25F30 (1)

Weight, g/mol:

578.010726

ΔHf, kcal/mol:

-86.84

Dipole, Da:

5.33

IP(EA), eV:

 -9.09(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1Z,3Z)-3-(4-cyanophenyl)-6,15-dimethyl-5,8,13,16,17,18-hexathiatricyclo[12.2.1.14,7]octadeca-1,3,6,14-tetraen-2-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(=O)O[C@@H](CC(C1=CC=CC=C1C(=O)OC)Br)C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3

DOS

IR

Vibrations