Geometry & MOs

Info

ID:	315582
PubChem CID:	126627902
Reduced:	Cl2N3H11C15 (1)
Stoich.:	A2B3C11D15 (1)
Weight, g/mol:	488.100836
ΔH_f, kcal/mol:	83.51
Dipole, Da:	2.1
IP(EA), eV:	-9.11(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] 3,5-dinitrobenzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=CC=C2)C3N=C(NC(=N3)Cl)Cl

DOS

IR

Vibrations