Geometry & MOs

Info

ID:

408267

PubChem CID:

135081031

Reduced:

ZnO4N8H42C48 (1)

Stoich.:

AB4C8D42E48 (1)

Weight, g/mol:

796.348552

ΔHf, kcal/mol:

179.96

Dipole, Da:

11.11

IP(EA), eV:

 -9.09(-2.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(15,24,33-tritert-butyl-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(36),2,4(9),5,7,10,12(39),13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-6-yl)methylidene]propanedioic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C([N-]4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)C=C(C(=O)O)C(=O)O)C(=NC2=N3)[N-]8)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations