Geometry & MOs

Info

ID:

408201

PubChem CID:

135080962

Reduced:

BOH5N6F12C30 (1)

Stoich.:

ABC5D6E12F30 (1)

Weight, g/mol:

424.160775

ΔHf, kcal/mol:

-336.33

Dipole, Da:

3.44

IP(EA), eV:

 -8.98(-2.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-ethyl-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),4,6,8,11,13,15,17,19,21,23,25,27-tetradecaene

Drug info:

PubChemData

Smile

[B-]12(N3C4=C5C(=C3N=C6[N+]1=C(C7=C6C(=C(C(=C7F)F)F)F)N=C8N2C(=N4)C9=C8C(=C(C(=C9F)F)F)F)C(=C(C(=C5F)F)F)F)OC1=CC=CC=C1

DOS

IR

Vibrations