Geometry & MOs

Info

ID:	393236
PubChem CID:	135019793
Reduced:	BrNSO6C26H26 (1)
Stoich.:	ABCD6E26F26 (1)
Weight, g/mol:	426.183109
ΔH_f, kcal/mol:	-159.49
Dipole, Da:	6.61
IP(EA), eV:	-9.14(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[5-methyl-2-[6-[4-methyl-2-[(E)-3-oxobut-1-enyl]phenoxy]hexa-2,4-diynoxy]phenyl]but-3-en-2-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)C2CN(CC[C@]2(C3=CC=CC=C3OC)O)S(=O)(=O)C4=CC(=CC=C4)Br

DOS

IR

Vibrations