Geometry & MOs

Info

ID:	233315
PubChem CID:	89649991
Reduced:	ClFO4N5C28H33 (1)
Stoich.:	ABC4D5E28F33 (1)
Weight, g/mol:	680.31887
ΔH_f, kcal/mol:	-166.14
Dipole, Da:	7.27
IP(EA), eV:	-9.16(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-bromo-5,11-didodecyl-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=C3CN(CC3=NN12)C(=O)C4=C(C=C(C=C4)F)O[C@@H]5CCCN(CC5)C(=O)OC(C)(C)C)C)Cl

DOS

IR

Vibrations