Geometry & MOs

Info

ID:	406542
PubChem CID:	135078015
Reduced:	CrO4H20C23 (1)
Stoich.:	AB4C20D23 (1)
Weight, g/mol:	276.151415
ΔH_f, kcal/mol:	-6.43
Dipole, Da:	2.79
IP(EA), eV:	-7.5(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(2-but-2-en-2-ylphenyl)ethynyl]-1-methoxy-3-methylbenzene

Drug info:

PubChemData

Smile

CC=C(C)C1=CC=CC=C1C#CC2=C(C=CC=C2OC)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]

DOS

IR

Vibrations