Geometry & MOs

Info

ID:

408304

PubChem CID:

135081068

Reduced:

CuO8N9C92H135 (1)

Stoich.:

AB8C9D92E135 (1)

Weight, g/mol:

702.316531

ΔHf, kcal/mol:

-40.51

Dipole, Da:

8.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.496288

Charge, e:

 0

Chem-info

IUPAC name:

nickel(2+);6,7,25,26-tetraethyl-13,13,14,14,18,18,19,19-octamethyl-2,5,8,11,16,21,24,27,29,31-decaza-30,32-diazanidaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1,3,5,7,9,11,15(31),16,20,22(29),23,25,27-tridecaene

Drug info:

PubChemData

Smile

CCCCCCCCCCOC1=C2C(=C(C=C1)OCCCCCCCCCC)C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8C(=N7)N=C2[N-]3)OCCCCCCCCCC)OCCCCCCCCCC)[N+](=O)[O-])C9=C(C=CC(=C94)OCCCCCCCCCC)OCCCCCCCCCC.[Cu+2]

DOS

IR

Vibrations