Geometry & MOs

Info

ID:

408042

PubChem CID:

135080797

Reduced:

ZnCl4S4N8O24C104H124 (1)

Stoich.:

AB4C4D8E24F104G124 (1)

Weight, g/mol:

2141.652597

ΔHf, kcal/mol:

-514.1

Dipole, Da:

12.18

IP(EA), eV:

 -8.83(-2.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[7,16,25,34-tetrachloro-5,8,14,17,23,26,32,35-octahexoxy-15,24,33-tris(4-sulfophenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzenesulfonic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations