Geometry & MOs

Info

ID:

45281

PubChem CID:

10510537

Reduced:

O14C28H45 (2)

Stoich.:

A14B28C45 (2)

Weight, g/mol:

1216.579736

ΔHf, kcal/mol:

-1303.05

Dipole, Da:

3.76

IP(EA), eV:

 -8.36(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;6,7,15,16,24,25,33,34-octakis(3,3-dimethylbut-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

CC1=C(OC2C1[C@@]3(C(C2)C4CCC5C[C@H](CC[C@@]5(C4CC3=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C)CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

DOS

IR

Vibrations