Geometry & MOs

Info

ID:

388465

PubChem CID:

134989237

Reduced:

N8O14C121H190 (1)

Stoich.:

A8B14C121D190 (1)

Weight, g/mol:

727.338322

ΔHf, kcal/mol:

-572.9

Dipole, Da:

6.32

IP(EA), eV:

 -7.64(-2.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,16,24-tritert-butyl-33-nitro-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC1(OC2=C(O1)C=C3C(=C2)C4=NC5=C6C=C(C(=CC6=C(N5)N=C7C8=CC9=C(C=C8C(=N7)N=C1C2=CC5=C(C=C2C(=N1)N=C3N4)OC(O5)(CCCCCCCCCCCC)CCCCCCCCCCCC)OC(O9)(CCCCCCCCCCCC)CCCCCCCCCCCC)OCCOCCOCCOC)OCCOCCOCCOC)CCCCCCCCCCCC

DOS

IR

Vibrations