Geometry & MOs

Info

ID:	67097
PubChem CID:	46505866
Reduced:	O3N4C34H38 (1)
Stoich.:	A3B4C34D38 (1)
Weight, g/mol:	457.88323
ΔH_f, kcal/mol:	-2.88
Dipole, Da:	4.95
IP(EA), eV:	-8.81(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6E)-2,6-bis[(4-bromothiophen-2-yl)methylidene]-4-methylcyclohexan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=NN1CC2=C(C=CC(=C2)/C=C\3/C(=O)/C(=C/C4=CC(=C(C=C4)OC)CN5N=C(C=C5C)C)/CCC3)OC)C

DOS

IR

Vibrations