Geometry & MOs

Info

ID:

1459

PubChem CID:

4508

Reduced:

O6N10H32C41 (1)

Stoich.:

A6B10C32D41 (1)

Weight, g/mol:

760.250629

ΔHf, kcal/mol:

285.44

Dipole, Da:

9.0

IP(EA), eV:

 -7.38(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

2-[2-methoxy-4-[3-methoxy-4-[5-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NN([N+](=N2)C3=C(C=C(C=C3)C4=CC(=C(C=C4)[N+]5=NC(=NN5C6=CC=C(C=C6)[N+](=O)[O-])C7=CC=CC=C7)OC)OC)C8=CC=C(C=C8)[N+](=O)[O-]

DOS

IR

Vibrations