Geometry & MOs

Info

ID:	85052
PubChem CID:	49871470
Reduced:	NOC9H9 (2)
Stoich.:	ABC9D9 (2)
Weight, g/mol:	580.174202
ΔH_f, kcal/mol:	20.18
Dipole, Da:	7.82
IP(EA), eV:	-8.39(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(4-methoxyphenyl)-3-[4-[2-[5-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCN=CC2=CC(=CC=C2)C#N)OC

DOS

IR

Vibrations