Geometry & MOs

Info

ID:

429476

PubChem CID:

135169525

Reduced:

OF4N9H13C22 (1)

Stoich.:

AB4C9D13E22 (1)

Weight, g/mol:

807.263425

ΔHf, kcal/mol:

-4.44

Dipole, Da:

2.66

IP(EA), eV:

 -8.58(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[3-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenyl-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,5(9),6,13,15,17,19-nonaene

Drug info:

PubChemData

Smile

C1C(=CC(=C(N1)N2N=CC=N2)C#N)NC(=O)C3=C(N(N=C3)C4=C5C=CC=C(C5=NC=C4)F)C(F)(F)F

DOS

IR

Vibrations