Geometry & MOs

Info

ID:

408152

PubChem CID:

135080912

Reduced:

N4O8C72H105 (2)

Stoich.:

A4B8C72D105 (2)

Weight, g/mol:

2121.547143

ΔHf, kcal/mol:

-553.71

Dipole, Da:

5.85

IP(EA), eV:

 -8.0(-2.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

copper;5,8,14,17,23,26,32,35-octadodecyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,7,15,16,24,25,33,34-octacarbonitrile

Drug info:

PubChemData

Smile

C1CCC(CC1)OCC2=C(C(=C3C(=C2COC4CCCCC4)C5=NC6=C7C(=C(C(=C(C7=C(N6)N=C8C9=C(C(=C(C(=C9C(=N8)N=C1C2=C(C(=C(C(=C2C(=N1)N=C3N5)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1)COC1CCCCC1

DOS

IR

Vibrations