Geometry & MOs

Info

ID:

429699

PubChem CID:

135169750

Reduced:

O2N5H29C50 (1)

Stoich.:

A2B5C29D50 (1)

Weight, g/mol:

655.200825

ΔHf, kcal/mol:

225.48

Dipole, Da:

3.69

IP(EA), eV:

 -8.3(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-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

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=C4C5=CC=CC=C5OC4=CC=C3)C6=CC(=CC=C6)N7C8=C(C9=C7C1=C(C=C9)N=C(O1)C1=CC=CC=C1)C1=CC=CC=C1C=C8

DOS

IR

Vibrations