Geometry & MOs

Info

ID:

47579

PubChem CID:

10534490

Reduced:

NO20C76H83 (1)

Stoich.:

AB20C76D83 (1)

Weight, g/mol:

1328.704937

ΔHf, kcal/mol:

-667.44

Dipole, Da:

0.87

IP(EA), eV:

 -8.6(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC=CC=C3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OCC5=CC=CC=C5)N6C(=O)C7=CC=CC=C7C6=O)OCCCCCC(=O)OC)COCC8=CC=C(C=C8)OC)CO)O)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1

DOS

IR

Vibrations