Geometry & MOs

Info

ID:

412390

PubChem CID:

135085281

Reduced:

MnN2O2H46C60 (1)

Stoich.:

AB2C2D46E60 (1)

Weight, g/mol:

601.356572

ΔHf, kcal/mol:

250.2

Dipole, Da:

1.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 6.680556

Charge, e:

 3

Chem-info

IUPAC name:

(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;manganese(3+)

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H](CC1)N/C=C/2\C(=O)C(=C3C(=C2)C=CC=C3)C4=C(C=CC5=CC=CC=C45)C6=CC=CC=C6)N/C=C/7\C(=O)C(=C8C(=C7)C=CC=C8)C9=C(C=CC1=CC=CC=C91)C1=CC=CC=C1.[Mn+3]

DOS

IR

Vibrations