Geometry & MOs

Info

ID:

408302

PubChem CID:

135081066

Reduced:

ZnN12H42C52 (1)

Stoich.:

AB12C42D52 (1)

Weight, g/mol:

836.381189

ΔHf, kcal/mol:

414.44

Dipole, Da:

5.84

IP(EA), eV:

 -9.32(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6,15,24-tritert-butyl-2,11,20,29,32,38,41,47,49,50,51,52-dodecazadodecacyclo[28.18.1.13,10.112,19.121,28.04,9.013,18.022,27.031,48.033,46.034,39.040,45]dopentaconta-1(49),2,4(9),5,7,10(52),11,13(18),14,16,19(51),20,22(27),23,25,28(50),29,31(48),33,35,37,39,41,43,45-pentacosaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C=CC(=C8)C(C)(C)C)C(=N7)N=C2[N-]3)N=C9C1=C(C2=C(C9=N6)C=CC=N2)N=CC=C1)C1=C4C=C(C=C1)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations