Geometry & MOs

Info

ID:

429393

PubChem CID:

135169416

Reduced:

ON5H23C38 (1)

Stoich.:

AB5C23D38 (1)

Weight, g/mol:

640.226312

ΔHf, kcal/mol:

205.14

Dipole, Da:

3.17

IP(EA), eV:

 -8.43(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[3-(2,6-diphenylpyrimidin-4-yl)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

C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=C(C5=C3C6=C(C=C5)N=C(O6)C7=CC=CC=C7)C8=CC=CC=C8C=C4)C9=CC=CC=C9

DOS

IR

Vibrations