Geometry & MOs

Info

ID:

408090

PubChem CID:

135080845

Reduced:

CuN12C132H204 (1)

Stoich.:

AB12C132D204 (1)

Weight, g/mol:

1960.6522

ΔHf, kcal/mol:

349.49

Dipole, Da:

15.35

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.211618

Charge, e:

 0

Chem-info

IUPAC name:

5,8,14,17,23,26,32,35-octadodecyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarbonitrile

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC1=CC(=C(C2=C1C3=NC4=NC(=NC5=C6C(=C(C=C(C6=C([N-]5)N=C7C8=C(C(=CC(=C8CCCCCCCCCCCC)C#N)CCCCCCCCCCCC)C(=N7)N=C2[N-]3)CCCCCCCCCCCC)C#N)CCCCCCCCCCCC)C9=C4C(=C(C=C9CCCCCCCCCCCC)C#N)CCCCCCCCCCCC)CCCCCCCCCCCC)C#N.[Cu+2]

DOS

IR

Vibrations