Geometry & MOs

Info

ID:

404478

PubChem CID:

135066442

Reduced:

MgN8H24F48C80 (1)

Stoich.:

AB8C24D48E80 (1)

Weight, g/mol:

672.2921

ΔHf, kcal/mol:

-1936.73

Dipole, Da:

21.77

IP(EA), eV:

 -7.54(-3.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

11,25-dinitro-4,5,18,19-tetrapropyl-2,7,16,21,29,30,31,32-octazaheptacyclo[20.6.1.13,6.18,15.117,20.09,14.023,28]dotriaconta-1,3,5,7,9(14),10,12,15(31),16,18,20,22(29),23(28),24,26-pentadecaene

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations