Geometry & MOs

Info

ID:

429556

PubChem CID:

135169605

Reduced:

O2N5H29C50 (1)

Stoich.:

A2B5C29D50 (1)

Weight, g/mol:

717.252861

ΔHf, kcal/mol:

223.26

Dipole, Da:

3.7

IP(EA), eV:

 -8.14(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11-[4-[4-(4,6-diphenyl-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

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC4=C(C=C3)OC5=CC=CC=C54)C6=CC(=CC=C6)N7C8=CC9=CC=CC=C9C=C8C1=C7C2=C(C=C1)N=C(O2)C1=CC=CC=C1

DOS

IR

Vibrations