Geometry & MOs

Info

ID:

412063

PubChem CID:

135084926

Reduced:

CoN2O4C30H42 (1)

Stoich.:

AB2C4D30E42 (1)

Weight, g/mol:

683.383417

ΔHf, kcal/mol:

-228.72

Dipole, Da:

14.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.221731

Charge, e:

 0

Chem-info

IUPAC name:

acetic acid;cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;hydrate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations