Geometry & MOs

Info

ID:

404479

PubChem CID:

135066444

Reduced:

O2N5C18H18 (2)

Stoich.:

A2B5C18D18 (2)

Weight, g/mol:

1103.95607

ΔHf, kcal/mol:

166.25

Dipole, Da:

4.34

IP(EA), eV:

 -8.33(-2.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

54-chloro-5,6,7,8,18,19,20,21,31,32,33,34,44,45,46,47-hexadecafluoro-13,26,39,52,53,55,56,57-octaza-54-gallatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1(52),2(11),3,5,7,9,12,14(57),15(24),16,18,20,22,25,27,29,31,33,35,37,39,41(50),42,44,46,48,51(56)-heptacosaene

Drug info:

PubChemData

Smile

CCCC1=C(C2=NC3=NC(=NC4=C(C(=C(N4)N=C5C6=C(C=CC(=C6)[N+](=O)[O-])C(=N5)N=C1N2)CCC)CCC)C7=C3C=C(C=C7)[N+](=O)[O-])CCC

DOS

IR

Vibrations