Geometry & MOs

Info

ID:

404150

PubChem CID:

135065230

Reduced:

CuN8S8C80H112 (1)

Stoich.:

AB8C8D80E112 (1)

Weight, g/mol:

1679.190878

ΔHf, kcal/mol:

298.73

Dipole, Da:

7.64

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.906632

Charge, e:

 0

Chem-info

IUPAC name:

copper;5,8,14,17,23,26,32,35-octakis[(4-methoxyphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Drug info:

PubChemData

Smile

CCCCCCSC1=C2C(=C(C=C1)SCCCCCC)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C([N-]5)N=C7C8=C(C=CC(=C8C(=N7)N=C2[N-]3)SCCCCCC)SCCCCCC)SCCCCCC)SCCCCCC)C9=C(C=CC(=C94)SCCCCCC)SCCCCCC.[Cu+2]

DOS

IR

Vibrations