Geometry & MOs

Info

ID:

404464

PubChem CID:

135066422

Reduced:

ZnN8O8Cl16C128H128 (1)

Stoich.:

AB8C8D16E128F128 (1)

Weight, g/mol:

1555.039082

ΔHf, kcal/mol:

117.8

Dipole, Da:

5.8

IP(EA), eV:

 -8.55(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

copper;6,7,15,16,24,25,33,34-octakis(butylsulfanyl)-5,8,14,17,23,26,32,35-octachloro-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

Drug info:

PubChemData

Smile

CCCCCCOC1=C2C(=C(C(=C1C3=CC(=CC(=C3)Cl)Cl)C4=CC(=CC(=C4)Cl)Cl)OCCCCCC)C5=NC2=NC6=C7C(=C([N-]6)N=C8C9=C(C(=C(C(=C9C(=N8)N=C1C2=C(C(=C(C(=C2OCCCCCC)C2=CC(=CC(=C2)Cl)Cl)C2=CC(=CC(=C2)Cl)Cl)OCCCCCC)C(=N5)[N-]1)OCCCCCC)C1=CC(=CC(=C1)Cl)Cl)C1=CC(=CC(=C1)Cl)Cl)OCCCCCC)C(=C(C(=C7OCCCCCC)C1=CC(=CC(=C1)Cl)Cl)C1=CC(=CC(=C1)Cl)Cl)OCCCCCC.[Zn+2]

DOS

IR

Vibrations