Geometry & MOs

Info

ID:

411917

PubChem CID:

135084773

Reduced:

RuN3O4C44H74 (1)

Stoich.:

AB3C4D44E74 (1)

Weight, g/mol:

660.55938

ΔHf, kcal/mol:

-155.91

Dipole, Da:

10.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.773405

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-6-[[[3-[[(Z)-[3,5-bis(3,3-dimethylbutyl)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]-2,3-dimethylbutan-2-yl]amino]methylidene]-2,4-bis(3,3-dimethylbutyl)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(CCC1=C/C(=C/NC(C(N/C=C/2\C(=O)C(=CC(=C2)CCC(C)(C)C)CCC(C)(C)C)(C)C)(C)C)/C(=O)C(=C1)CCC(C)(C)C)(C)C.[N]=O.O.[Ru]

DOS

IR

Vibrations