Geometry & MOs

Info

ID:

408379

PubChem CID:

135081145

Reduced:

ZnO4N8H50C72 (1)

Stoich.:

AB4C8D50E72 (1)

Weight, g/mol:

1092.411152

ΔHf, kcal/mol:

678.46

Dipole, Da:

7.69

IP(EA), eV:

 -7.19(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

44,52-bis(4-tert-butylphenoxy)-8,29-dioxa-37,39,48,57,59,60,61,62-octazatetradecacyclo[34.23.1.140,47.149,56.02,7.03,58.09,18.012,17.019,28.020,25.030,35.034,38.041,46.050,55]dohexaconta-1(60),2,4,6,9(18),10,12,14,16,19(28),20,22,24,26,30,32,34,36,38,40,42,44,46,48,50(55),51,53,56(61),57-nonacosaene

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)OC2=CC3=C(C=C2)C4=NC3=NC5=C6C=C(C=CC6=C([N-]5)N=C7C8=C9C(=CC=C8)OC1=C(C2=CC=CC=C2C=C1)C1=C(C=CC2=CC=CC=C21)OC1=CC=CC2=C1C(=NC9=N7)[N-]C2=N4)OC1=CC=C(C=C1)C(C)(C)C.[Zn+2]

DOS

IR

Vibrations