Geometry & MOs

Info

ID:

408378

PubChem CID:

135081144

Reduced:

N4O8C88H117 (2)

Stoich.:

A4B8C88D117 (2)

Weight, g/mol:

1154.324644

ΔHf, kcal/mol:

-453.32

Dipole, Da:

7.04

IP(EA), eV:

 -7.08(-2.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;44,52-bis(4-tert-butylphenoxy)-8,29-dioxa-37,39,48,57,60,61-hexaza-59,62-diazanidatetradecacyclo[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

CCCCCCOC1=C(C=C2C(=C1)C3=CC4=C(C=C3C5=CC(=C(C=C52)OCCCCCC)OCCCCCC)C6=NC7=NC(=NC8=C9C=C1C(=CC9=C(N8)N=C2C3=C(C=C5C(=C3)C3=CC(=C(C=C3C3=CC(=C(C=C53)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC)C(=N2)N=C4N6)C2=CC(=C(C=C2C2=CC(=C(C=C12)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC)C1=C7C=C2C(=C1)C1=CC(=C(C=C1C1=CC(=C(C=C21)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC)OCCCCCC

DOS

IR

Vibrations