Geometry & MOs

Info

ID:

429670

PubChem CID:

135169720

Reduced:

OF3N11H12C19 (1)

Stoich.:

AB3C11D12E19 (1)

Weight, g/mol:

640.226312

ΔHf, kcal/mol:

66.83

Dipole, Da:

9.19

IP(EA), eV:

 -8.44(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-phenyl-11-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-8-oxa-6,11-diazapentacyclo[10.8.0.02,10.05,9.014,19]icosa-1(20),2(10),3,5(9),6,12,14,16,18-nonaene

Drug info:

PubChemData

Smile

C1C(=CC(=C(N1)N2N=CC=N2)C#N)NC(=O)C3=C(N(N=C3)C4=NC=CN5C4=NC=C5)C(F)(F)F

DOS

IR

Vibrations