Geometry & MOs

Info

ID:

49794

PubChem CID:

11533835

Reduced:

OF4N5C28H31 (1)

Stoich.:

AB4C5D28E31 (1)

Weight, g/mol:

529.178376

ΔHf, kcal/mol:

-157.61

Dipole, Da:

8.54

IP(EA), eV:

 -9.03(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenoxy]-1-(4-methylphenyl)ethanone

Drug info:

PubChemData

Smile

C1C[C@@]2(C[C@@H]2[C@@H]1N(CCCN3CCNCC3)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=C(C=C5)C#N

DOS

IR

Vibrations