Geometry & MOs

Info

ID:

412108

PubChem CID:

135084982

Reduced:

CoN2O6C36H52 (1)

Stoich.:

AB2C6D36E52 (1)

Weight, g/mol:

548.361408

ΔHf, kcal/mol:

-339.71

Dipole, Da:

35.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.141567

Charge, e:

 0

Chem-info

IUPAC name:

[(3Z)-5-tert-butyl-3-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-oxocyclohexa-1,5-dien-1-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)O.CC(=O)OC1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C\3/C=C(C=C(C3=O)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)C(C)(C)C.[Co]

DOS

IR

Vibrations