Geometry & MOs

Info

ID:	125887
PubChem CID:	50942080
Reduced:	BrN2O4H36C39 (1)
Stoich.:	AB2C4D36E39 (1)
Weight, g/mol:	244.182715
ΔH_f, kcal/mol:	-23.75
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.883502
Charge, e:	0

Chem-info

IUPAC name:

(1E,4Z)-4-ethenyl-1-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-3-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2(C([N+](=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)OC)CC5=CC=C(C=C5)OC)C6=CC(=CC=C6)Br)C(=O)O

DOS

IR

Vibrations