Geometry & MOs

Info

ID:

412064

PubChem CID:

135084927

Reduced:

CoN2O5C38H60 (1)

Stoich.:

AB2C5D38E60 (1)

Weight, g/mol:

754.303747

ΔHf, kcal/mol:

-357.04

Dipole, Da:

30.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.148460

Charge, e:

 -1

Chem-info

IUPAC name:

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;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations