Geometry & MOs

Info

ID:

408266

PubChem CID:

135081029

Reduced:

ZnO2N8H44C51 (1)

Stoich.:

AB2C8D44E51 (1)

Weight, g/mol:

858.262044

ΔHf, kcal/mol:

285.0

Dipole, Da:

5.42

IP(EA), eV:

 -9.29(-1.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;2-[(15,24,33-tritert-butyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[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)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(=O)C1=CC=C(C=C1)O)C(=NC2=N3)[N-]8)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations