Geometry & MOs

Info

ID:	226835
PubChem CID:	87558565
Reduced:	O7F12H28C31 (1)
Stoich.:	A7B12C28D31 (1)
Weight, g/mol:	241.146664
ΔH_f, kcal/mol:	-775.5
Dipole, Da:	2.56
IP(EA), eV:	-10.18(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2Z,5Z)-4-isocyanato-3,5-dimethylhepta-2,5-dien-4-yl]benzene

Drug info:

PubChemData

Smile

COCC1=C(C(=C(C(=C1F)F)COC(CCCO)(OCC2=C(C(=C(C(=C2F)F)COC)F)F)OCC3=C(C(=C(C(=C3F)F)COC)F)F)F)F

DOS

IR

Vibrations