Geometry & MOs

Info

ID:

408429

PubChem CID:

135081195

Reduced:

ZnN8Cl16O16C128H128 (1)

Stoich.:

AB8C16D16E128F128 (1)

Weight, g/mol:

2603.453678

ΔHf, kcal/mol:

-137.95

Dipole, Da:

14.23

IP(EA), eV:

 -8.98(-2.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,7,15,16,24,25,33,34-octakis(3,5-dichlorophenoxy)-5,8,14,17,23,26,32,35-octahexoxy-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

CCCCCCOC1=C(C(=C(C2=C1C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8OCCCCCC)OC9=CC(=CC(=C9)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl)OCCCCCC)C(=N7)N=C2[N-]3)C(=C(C(=C6OCCCCCC)OC1=CC(=CC(=C1)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl)OCCCCCC)C1=C4C(=C(C(=C1OCCCCCC)OC1=CC(=CC(=C1)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl)OCCCCCC)OCCCCCC)OC1=CC(=CC(=C1)Cl)Cl)OC1=CC(=CC(=C1)Cl)Cl.[Zn+2]

DOS

IR

Vibrations