Geometry & MOs

Info

ID:	328954
PubChem CID:	126729509
Reduced:	FS2N4H7C12 (1)
Stoich.:	AB2C4D7E12 (1)
Weight, g/mol:	649.200156
ΔH_f, kcal/mol:	117.54
Dipole, Da:	3.07
IP(EA), eV:	-9.18(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-carboxypyridin-2-yl)-6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]pyridin-2-yl]pyridine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1C2=NC(=CN1N=C(S2)F)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations