Geometry & MOs

Info

ID:

408115

PubChem CID:

135080871

Reduced:

ZnN16H32C72 (1)

Stoich.:

AB16C32D72 (1)

Weight, g/mol:

803.329237

ΔHf, kcal/mol:

871.4

Dipole, Da:

5.02

IP(EA), eV:

 -7.82(-3.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-phenoxy-6,15,24-tris(2-pyridin-3-ylethyl)-11,20,29,30,31-pentaza-2-azonia-1-boranuidanonacyclo[17.10.1.13,28.02,10.04,9.012,30.013,18.021,29.022,27]hentriaconta-2(10),3(31),4(9),5,7,11,13(18),14,16,19,21,23,25,27-tetradecaene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C#N)C2=C(C3=NC4=NC(=NC5=C(C(=C([N-]5)N=C6C(=C(C(=N6)N=C2[N-]3)C7=CC=C(C=C7)C#N)C8=CC=C(C=C8)C#N)C9=CC=C(C=C9)C#N)C1=CC=C(C=C1)C#N)C(=C4C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N)C1=CC=C(C=C1)C#N.[Zn+2]

DOS

IR

Vibrations