Geometry & MOs

Info

ID:	315583
PubChem CID:	126627906
Reduced:	N2O6H16C29 (1)
Stoich.:	A2B6C16D29 (1)
Weight, g/mol:	428.152478
ΔH_f, kcal/mol:	122.22
Dipole, Da:	4.51
IP(EA), eV:	-8.77(-2.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)OC(=O)C4=CC(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations