Geometry & MOs

Info

ID:

47580

PubChem CID:

10534491

Reduced:

ZnN8C88H96 (1)

Stoich.:

AB8C88D96 (1)

Weight, g/mol:

1266.791445

ΔHf, kcal/mol:

563.74

Dipole, Da:

0.37

IP(EA), eV:

 -8.86(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,7,15,16,24,25,33,34-octakis(hept-1-ynyl)-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-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CCCCCC#CC1=CC2=C(C=C1C#CCCCCC)C3=NC4=NC(=NC5=C6C=C(C(=CC6=C([N-]5)N=C7C8=C(C=C(C(=C8)C#CCCCCC)C#CCCCCC)C(=N7)N=C2[N-]3)C#CCCCCC)C#CCCCCC)C9=C4C=C(C(=C9)C#CCCCCC)C#CCCCCC.[Zn+2]

DOS

IR

Vibrations