Geometry & MOs

Info

ID:

412058

PubChem CID:

135084921

Reduced:

CoN2Cl4O4C28H34 (1)

Stoich.:

AB2C4D4E28F34 (1)

Weight, g/mol:

604.124318

ΔHf, kcal/mol:

-169.65

Dipole, Da:

40.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.997053

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-4,5-dichloro-6-[[[(1S,2S)-2-[[(E)-[2,3-dichloro-5-(2-methylpropoxy)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]cyclohexyl]amino]methylidene]-2-(2-methylpropoxy)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(COC1=CC(=C(/C(=C/N[C@@H]2[C@H](CCCC2)N/C=C/3\C(=O)C(=CC(=C3Cl)Cl)OCC(C)C)/C1=O)Cl)Cl)C.[Co]

DOS

IR

Vibrations