Geometry & MOs

Info

ID:	397093
PubChem CID:	135029716
Reduced:	O3N5C26H37 (1)
Stoich.:	A3B5C26D37 (1)
Weight, g/mol:	439.100698
ΔH_f, kcal/mol:	-48.95
Dipole, Da:	8.35
IP(EA), eV:	-9.55(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4,5-diphenyl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]2CCCC3([C@@]2(CC[C@]1(C)/C=C/[C@]4(CCN5C=NC6=C5C(=NC=N6)N4O)C)C)OCCO3

DOS

IR

Vibrations