Geometry & MOs

Info

ID:

313426

PubChem CID:

126614698

Reduced:

PN5O8H38C42 (1)

Stoich.:

AB5C8D38E42 (1)

Weight, g/mol:

876.153721

ΔHf, kcal/mol:

-80.74

Dipole, Da:

8.35

IP(EA), eV:

 -8.4(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

butyl 2-[[(2Z)-2-[4-[1-[2-[4-[2-(2-butoxy-2-oxoethyl)iminoethanehydrazonoyl]-2-hydroxybenzoyl]-4,5-dichloro-1H-pyrrol-3-yl]-4,5-dichloropyrrole-2-carbonyl]-3-hydroxyphenyl]-2-hydrazinylideneethylidene]amino]acetate

Drug info:

PubChemData

Smile

CN(C1=CC(=C(C=C1C(=O)N2CCC3=CC=CC=C32)OC)OCC4=CC(=CC(=C4)COC5=C(C=C6C(=C5)N=C[C@@H]7CC8=CC=CC=C8N7C6=O)OC)[N+](=O)[O-])P

DOS

IR

Vibrations