Geometry & MOs

Info

ID:

444273

PubChem CID:

135261932

Reduced:

ClO6N8C42H47 (1)

Stoich.:

AB6C8D42E47 (1)

Weight, g/mol:

780.209022

ΔHf, kcal/mol:

-136.78

Dipole, Da:

9.35

IP(EA), eV:

 -9.14(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]ethyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carbonitrile

Drug info:

PubChemData

Smile

CC1(C(C(C1OC2=CC(=C(C=C2)C#N)Cl)(C)C)NC(=O)C3=NC=C(C=C3)N4CCN(CC4)CCNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC78COC8)C

DOS

IR

Vibrations