Geometry & MOs

Info

ID:

404467

PubChem CID:

135066428

Reduced:

CoO4N8Cl12H20C56 (1)

Stoich.:

AB4C8D12E20F56 (1)

Weight, g/mol:

1295.793783

ΔHf, kcal/mol:

512.94

Dipole, Da:

23.56

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.119465

Charge, e:

 0

Chem-info

IUPAC name:

5,6,8,14,15,17,23,24,26,32,33,35-dodecachloro-7,16,25,34-tetraphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=C(C3=C(C(=C2Cl)Cl)C4=NC5=NC(=NC6=C7C(=C([N-]6)N=C8C9=C(C(=C(C(=C9Cl)OC1=CC=CC=C1)Cl)Cl)C(=N8)N=C3[N-]4)C(=C(C(=C7Cl)OC1=CC=CC=C1)Cl)Cl)C1=C5C(=C(C(=C1Cl)Cl)OC1=CC=CC=C1)Cl)Cl.[Co+2]

DOS

IR

Vibrations