Geometry & MOs

Info

ID:

48727

PubChem CID:

11528270

Reduced:

MgO7N8C78H102 (1)

Stoich.:

AB7C8D78E102 (1)

Weight, g/mol:

1264.802798

ΔHf, kcal/mol:

-200.97

Dipole, Da:

1.48

IP(EA), eV:

 -6.98(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(34S,37R)-6,7,15,16,24,25-hexa(heptan-3-yloxy)-42-oxa-2,11,20,29,41,43,44,45-octazaundecacyclo[28.10.1.13,10.112,19.121,28.134,37.04,9.013,18.022,27.031,40.033,38]pentatetraconta-1(41),2,4,6,8,10,12,14,16,18,20,22,24,26,28(43),29,31,33(38),35,39-icosaene

Drug info:

PubChemData

Smile

CCCCC(CC)OC1=CC2=C3[N-]C(=C2C=C1OC(CC)CCCC)N=C4C5=CC(=C(C=C5C(=N4)N=C6C7=CC8=C(C=C7C(=NC9=NC(=N3)C1=CC(=C(C=C19)OC(CC)CCCC)OC(CC)CCCC)[N-]6)[C@H]1C=C[C@@H]8O1)OC(CC)CCCC)OC(CC)CCCC.[Mg+2]

DOS

IR

Vibrations