Geometry & MOs

Info

ID:

407979

PubChem CID:

135080734

Reduced:

CoCl8O8N16H32C72 (1)

Stoich.:

AB8C8D16E32F72 (1)

Weight, g/mol:

1534.019473

ΔHf, kcal/mol:

647.71

Dipole, Da:

20.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.194268

Charge, e:

 0

Chem-info

IUPAC name:

5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octapyridin-3-yloxy-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OC2=C(C(=C(C3=C2C4=NC5=NC(=NC6=C7C(=C([N-]6)N=C8C9=C(C(=C(C(=C9Cl)OC1=CN=CC=C1)Cl)OC1=CN=CC=C1)C(=N8)N=C3[N-]4)C(=C(C(=C7Cl)OC1=CN=CC=C1)Cl)OC1=CN=CC=C1)C1=C5C(=C(C(=C1OC1=CN=CC=C1)Cl)OC1=CN=CC=C1)Cl)Cl)OC1=CN=CC=C1)Cl.[Co+2]

DOS

IR

Vibrations