Geometry & MOs

Info

ID:

176306

PubChem CID:

76031842

Reduced:

PO7N8C45H53 (1)

Stoich.:

AB7C8D45E53 (1)

Weight, g/mol:

782.0643

ΔHf, kcal/mol:

-79.1

Dipole, Da:

6.15

IP(EA), eV:

 -8.69(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-bromophenyl)-4-[N-(2,4-dinitroanilino)-C-(4-methylphenyl)carbonimidoyl]-2-phenyl-6-phenylselanylhex-1-en-3-one

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C6=NC(=NC(=O)C6C(=N5)C#C)N=CN(C)C

DOS

IR

Vibrations