Geometry & MOs

Info

ID:

52104

PubChem CID:

12014889

Reduced:

N2O3C14H18 (2)

Stoich.:

A2B3C14D18 (2)

Weight, g/mol:

1202.599025

ΔHf, kcal/mol:

-71.66

Dipole, Da:

12.31

IP(EA), eV:

 -9.19(-1.78)

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;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(E)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;titanium;dihydrate

Drug info:

PubChemData

Smile

CC(C1=CC(=C/C(=C\N[C@H]2[C@@H](CCCC2)N/C=C\3/C(=O)C(=CC(=C3)[N+](=O)[O-])C(C)(C)C)/C1=O)[N+](=O)[O-])(C)C

DOS

IR

Vibrations