Geometry & MOs

Info

ID:

377223

PubChem CID:

134223267

Reduced:

ON4H36C57 (1)

Stoich.:

AB4C36D57 (1)

Weight, g/mol:

656.203468

ΔHf, kcal/mol:

258.33

Dipole, Da:

2.35

IP(EA), eV:

 -7.51(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-19-phenyl-3-thia-19-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4(9),5,7,11,13,15,17-nonaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3=NC(=NC(=N3)C4=CC=CC(=C4)C5=CC6=C(C=C5)C7=C(O6)C8=C9C(=CC=CC9=C7)C=CN8C1=CC=CC=C1)C1=CC=CC(=C1)C1=CC=CC=C1

DOS

IR

Vibrations