Geometry & MOs

Info

ID:	67096
PubChem CID:	46505865
Reduced:	O3N4C33H36 (1)
Stoich.:	A3B4C33D36 (1)
Weight, g/mol:	550.294391
ΔH_f, kcal/mol:	2.39
Dipole, Da:	9.01
IP(EA), eV:	-8.84(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,6E)-2,6-bis[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]cyclohexan-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)/CC3)OC)C

DOS

IR

Vibrations