Geometry & MOs

Info

ID:

404151

PubChem CID:

135065231

Reduced:

CuN8O8S8H64C88 (1)

Stoich.:

AB8C8D8E64F88 (1)

Weight, g/mol:

1674.196622

ΔHf, kcal/mol:

372.71

Dipole, Da:

7.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.757807

Charge, e:

 0

Chem-info

IUPAC name:

nickel(2+);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

COC1=CC=C(C=C1)SC2=C3C(=C(C=C2)SC4=CC=C(C=C4)OC)C5=NC6=NC(=NC7=C8C(=CC=C(C8=C([N-]7)N=C9C1=C(C=CC(=C1C(=N9)N=C3[N-]5)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC)C1=C(C=CC(=C16)SC1=CC=C(C=C1)OC)SC1=CC=C(C=C1)OC.[Cu+2]

DOS

IR

Vibrations