Geometry & MOs

Info

ID:

408153

PubChem CID:

135080913

Reduced:

CuN16C136H200 (1)

Stoich.:

AB16C136D200 (1)

Weight, g/mol:

2060.633195

ΔHf, kcal/mol:

306.02

Dipole, Da:

3.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.446432

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-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,7,15,16,24,25,33,34-octacarbonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations