Geometry & MOs

Info

ID:

52103

PubChem CID:

12014888

Reduced:

N2O3C14H18 (2)

Stoich.:

A2B3C14D18 (2)

Weight, g/mol:

524.263485

ΔHf, kcal/mol:

-72.46

Dipole, Da:

4.22

IP(EA), eV:

 -9.26(-1.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-2-tert-butyl-6-[[[(1R,2R)-2-[[(E)-(5-tert-butyl-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-nitrocyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=C/C(=C\N[C@@H]2CCCC[C@H]2N/C=C\3/C=C(C=C(C3=O)C(C)(C)C)[N+](=O)[O-])/C1=O)[N+](=O)[O-]

DOS

IR

Vibrations