Geometry & MOs

Info

ID:	44907
PubChem CID:	10506464
Reduced:	ClNOPF3H21C30 (1)
Stoich.:	ABCDE3F21G30 (1)
Weight, g/mol:	533.496051
ΔH_f, kcal/mol:	-28.34
Dipole, Da:	12.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754164
Charge, e:	0

Chem-info

IUPAC name:

4-tritriaconta-7,26-diyn-17-ylpyridine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C#CC(C(C#N)([P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)Cl)(C(F)(F)F)O

DOS

IR

Vibrations