Geometry & MOs

Info

ID:

408264

PubChem CID:

135081027

Reduced:

BN6O16F36H37C54 (1)

Stoich.:

AB6C16D36E37F54 (1)

Weight, g/mol:

508.106688

ΔHf, kcal/mol:

-2360.06

Dipole, Da:

8.16

IP(EA), eV:

 -8.24(-2.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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-tetradecaen-1-yl 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

[B-]12(N3C4=C5C(=C3N=C6[N+]1=C(C7=C6C(=C(C(=C7OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F)N=C8N2C(=N4)C9=C8C(=C(C(=C9OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F)C(=C(C(=C5OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F)OCC(F)(F)F)OCCOCCOCCO

DOS

IR

Vibrations