Geometry & MOs

Info

ID:	436708
PubChem CID:	135207885
Reduced:	IN2C9H13 (1)
Stoich.:	AB2C9D13 (1)
Weight, g/mol:	622.273262
ΔH_f, kcal/mol:	81.29
Dipole, Da:	1.29
IP(EA), eV:	-8.75(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[3-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrazol-1-yl]phenoxy]phenyl]-4-(4-phenylphenyl)pyrazole

Drug info:

PubChemData

Smile

CN(/C=C(/C=C)\I)C(=N)C1CC1

DOS

IR

Vibrations