Geometry & MOs

Info

ID:

412062

PubChem CID:

135084925

Reduced:

CoBr2N2O4C30H40 (1)

Stoich.:

AB2C2D4E30F40 (1)

Weight, g/mol:

553.247651

ΔHf, kcal/mol:

-188.26

Dipole, Da:

33.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.180566

Charge, e:

 0

Chem-info

IUPAC name:

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

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)Br)C(C)(C)C)/C1=O)Br)(C)C.[Co]

DOS

IR

Vibrations