Geometry & MOs

Info

ID:	225428
PubChem CID:	85786790
Reduced:	O2Cl3C20H23 (1)
Stoich.:	A2B3C20D23 (1)
Weight, g/mol:	461.340613
ΔH_f, kcal/mol:	-80.91
Dipole, Da:	4.34
IP(EA), eV:	-8.81(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-octadecyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedinitrile

Drug info:

PubChemData

Smile

CCCCCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl

DOS

IR

Vibrations