Geometry & MOs

Info

ID:

408230

PubChem CID:

135080992

Reduced:

OZnN8C50H52 (1)

Stoich.:

ABC8D50E52 (1)

Weight, g/mol:

782.442058

ΔHf, kcal/mol:

304.3

Dipole, Da:

8.58

IP(EA), eV:

 -8.75(-2.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(15,24,33-tritert-butyl-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),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)hexan-1-ol

Drug info:

PubChemData

Smile

CCCCCC(C1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)C(C)(C)C)C(=N7)N=C2[N-]3)C(C)(C)C)C9=C4C=C(C=C9)C(C)(C)C)O.[Zn+2]

DOS

IR

Vibrations