Geometry & MOs

Info

ID:

300487

PubChem CID:

121338676

Reduced:

OSF3N4C24H25 (1)

Stoich.:

ABC3D4E24F25 (1)

Weight, g/mol:

799.298748

ΔHf, kcal/mol:

-145.32

Dipole, Da:

4.42

IP(EA), eV:

 -8.85(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

23-(2,6-diphenylpyrimidin-4-yl)-5,19-dinaphthalen-1-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CC(=O)N2C[C@@H]3CC[C@H]2CN3C4=C5C=C(SC5=NC=N4)CC(F)(F)F

DOS

IR

Vibrations