Geometry & MOs

Info

ID:

408078

PubChem CID:

135080833

Reduced:

CuN8S8O16C80H112 (1)

Stoich.:

AB8C8D16E80F112 (1)

Weight, g/mol:

1833.832884

ΔHf, kcal/mol:

-241.04

Dipole, Da:

15.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 4.204595

Charge, e:

 0

Chem-info

IUPAC name:

zinc;6,15,24,33-tetrachloro-7,16,25,34-tetrakis[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]-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

CCCCCCS(=O)(=O)C1=CC2=C3[N-]C(=C2C=C1S(=O)(=O)CCCCCC)N=C4C5=CC(=C(C=C5C(=N4)N=C6C7=CC(=C(C=C7C(=NC8=NC(=N3)C9=CC(=C(C=C98)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC)[N-]6)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC)S(=O)(=O)CCCCCC.[Cu+2]

DOS

IR

Vibrations