Geometry & MOs

Info

ID:

404001

PubChem CID:

135064231

Reduced:

BrZnN8H43C50 (1)

Stoich.:

ABC8D43E50 (1)

Weight, g/mol:

836.29506

ΔHf, kcal/mol:

351.83

Dipole, Da:

3.86

IP(EA), eV:

 -8.96(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

15-(4-bromophenyl)-6,24,33-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-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C([N-]4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)C1=CC=C(C=C1)Br)C(=NC2=N3)[N-]8)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations