Geometry & MOs

Info

ID:

412542

PubChem CID:

135085438

Reduced:

CoO2N4C44H62 (1)

Stoich.:

AB2C4D44E62 (1)

Weight, g/mol:

678.487277

ΔHf, kcal/mol:

-122.79

Dipole, Da:

24.39

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.964190

Charge, e:

 0

Chem-info

IUPAC name:

(6Z)-2-[(4-benzylpiperazin-1-yl)methyl]-4-tert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C\3/C=C(C=C(C3=O)C(C)(C)C)C(C)(C)C)/C(=O)C(=C1)CN4CCN(CC4)CC5=CC=CC=C5.[Co]

DOS

IR

Vibrations