Geometry & MOs

Info

ID:	150309
PubChem CID:	53789997
Reduced:	OF4N9S10Br11Cl24H92C101 (1)
Stoich.:	AB4C9D10E11F24G92H101 (1)
Weight, g/mol:	218.178299
ΔH_f, kcal/mol:	-87.6
Dipole, Da:	4.54
IP(EA), eV:	-8.27(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4,6-triethyloct-3-enedinitrile

Drug info:

Smile

CC1=CC(=CC(=C1OC)Cl)SCC=C(Br)Br.CSC1=C(C=C(C=C1Cl)NCC=C(Cl)Cl)F.CSC1=C(C=C(C=C1Cl)NCC=C(Cl)Cl)F.CSC1=C(C=C(C=C1Cl)NCC=C(Br)Br)F.CSC1=C(C=C(C=C1Cl)NCC=C(Br)Br)F.CSC1=C(C=C(C=C1Cl)NCC=C(Cl)Cl)Cl.CSC1=C(C=C(C=C1Cl)NCC=C(Cl)Cl)Cl.CSC1=C(C=C(C=C1Cl)NCC=C(Br)Br)Cl.CSC1=C(C=C(C=C1Cl)NCC=C(Br)Br)Cl.CSC1=C(C=C(C=C1Br)NCC=C(Cl)Cl)Cl

DOS

IR

Vibrations