Geometry & MOs

Info

ID:

3178

PubChem CID:

9281

Reduced:

ClO3N5H15C20 (2)

Stoich.:

AB3C5D15E20 (2)

Weight, g/mol:

816.172684

ΔHf, kcal/mol:

258.06

Dipole, Da:

4.55

IP(EA), eV:

 -8.61(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium;dichloride

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]

DOS

IR

Vibrations