Geometry & MOs

Info

ID:

125335

PubChem CID:

50920220

Reduced:

NiO2N4H52C60 (1)

Stoich.:

AB2C4D52E60 (1)

Weight, g/mol:

309.074909

ΔHf, kcal/mol:

322.18

Dipole, Da:

11.19

IP(EA), eV:

 -7.65(-3.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl hydrogen carbonate;nickel(3+);6-piperidin-1-id-2-yl-2H-pyridin-1-ide

Drug info:

PubChemData

Smile

C1CCC2=C(C1)/C(=C(\C3=CC=CC=C3)/C4=N/C(=C(/C5=CC=CC=C5)\[O-])/C6=C4CCCC6)/N=C2C(=C7C8=C(CCCC8)C(=N7)C(=C9C1=C(CCCC1)C(=N9)[O-])C1=CC=CC=C1)C1=CC=CC=C1.[Ni+2]

DOS

IR

Vibrations