Geometry & MOs

Info

ID:

163555

PubChem CID:

58034484

Reduced:

O4N5H29C36 (1)

Stoich.:

A4B5C29D36 (1)

Weight, g/mol:

642.237939

ΔHf, kcal/mol:

18.42

Dipole, Da:

5.56

IP(EA), eV:

 -9.05(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-pyridin-4-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CC1=NN2C(=C1)N=CC3=CC(=C(N=C32)C4=CC=C(C=C4)C5(CC(C5)(C)O)N6C(=O)C7=CC=CC=C7C6=O)C8=CC=CC=C8OC

DOS

IR

Vibrations