Geometry & MOs

Info

ID:

412015

PubChem CID:

135084878

Reduced:

MnS2N4F6O6C42H52 (1)

Stoich.:

AB2C4D6E6F42G52 (1)

Weight, g/mol:

588.419198

ΔHf, kcal/mol:

-348.47

Dipole, Da:

35.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.986412

Charge, e:

 0

Chem-info

IUPAC name:

1-N,2-N-bis[(R)-(4-tert-butylphenyl)-pyridin-2-ylmethyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)[C@H](C2=CC=CC=N2)N(C)C3CCCCC3N(C)[C@H](C4=CC=C(C=C4)C(C)(C)C)C5=CC=CC=N5.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Mn+2]

DOS

IR

Vibrations