Geometry & MOs

Info

ID:

319865

PubChem CID:

126657427

Reduced:

N3O3C23H25 (1)

Stoich.:

A3B3C23D25 (1)

Weight, g/mol:

746.450617

ΔHf, kcal/mol:

-44.21

Dipole, Da:

3.67

IP(EA), eV:

 -8.33(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[2,5-bis(2-ethylhexyl)-1-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methoxy]phenyl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]phenyl] tert-butyl carbonate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CC(=O)N3C=C(C=CC3=N2)N4CC5CCC(C5)C4)OC

DOS

IR

Vibrations