Geometry & MOs

Info

ID:

407902

PubChem CID:

135080657

Reduced:

ZnCl8O8N16H32C72 (1)

Stoich.:

AB8C8D16E32F72 (1)

Weight, g/mol:

1534.019473

ΔHf, kcal/mol:

481.94

Dipole, Da:

10.76

IP(EA), eV:

 -7.81(-3.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,8,14,17,23,26,32,35-octachloro-6,7,15,16,24,25,33,34-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(C3=C(C(=C2OC4=CN=CC=C4)Cl)C5=NC6=NC(=NC7=C8C(=C([N-]7)N=C9C1=C(C(=C(C(=C1Cl)OC1=CN=CC=C1)OC1=CN=CC=C1)Cl)C(=N9)N=C3[N-]5)C(=C(C(=C8Cl)OC1=CN=CC=C1)OC1=CN=CC=C1)Cl)C1=C6C(=C(C(=C1Cl)OC1=CN=CC=C1)OC1=CN=CC=C1)Cl)Cl.[Zn+2]

DOS

IR

Vibrations