Geometry & MOs

Info

ID:

408301

PubChem CID:

135081065

Reduced:

BBrN6Cl12C24 (1)

Stoich.:

ABC6D12E24 (1)

Weight, g/mol:

898.294681

ΔHf, kcal/mol:

63.24

Dipole, Da:

5.11

IP(EA), eV:

 -8.45(-3.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

zinc;6,15,24-tritert-butyl-2,11,20,29,32,38,41,47,50,52-decaza-49,51-diazanidadodecacyclo[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(48),2,4(9),5,7,10(52),11,13(18),14,16,19,21(50),22(27),23,25,28,30,32,34(39),35,37,40(45),41,43,46-pentacosaene

Drug info:

PubChemData

Smile

[B-]12(N3C4=C5C(=C3N=C6[N+]1=C(C7=C6C(=C(C(=C7Cl)Cl)Cl)Cl)N=C8N2C(=N4)C9=C8C(=C(C(=C9Cl)Cl)Cl)Cl)C(=C(C(=C5Cl)Cl)Cl)Cl)Br

DOS

IR

Vibrations