Geometry & MOs

Info

ID:

15348

PubChem CID:

438579

Reduced:

ON2C26H40 (4)

Stoich.:

AB2C26D40 (4)

Weight, g/mol:

1586.259611

ΔHf, kcal/mol:

-122.85

Dipole, Da:

2.39

IP(EA), eV:

 -8.87(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,16,24,34-tetraoctadecoxy-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(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCCOC1=CC2=C(C=C1)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=C6C=CC(=C7)OCCCCCCCCCCCCCCCCCC)C8=C5C=C(C=C8)OCCCCCCCCCCCCCCCCCC)C9=C4C=CC(=C9)OCCCCCCCCCCCCCCCCCC

DOS

IR

Vibrations