Geometry & MOs

Info

ID:	439092
PubChem CID:	135228855
Reduced:	N3C29H37 (1)
Stoich.:	A3B29C37 (1)
Weight, g/mol:	302.240979
ΔH_f, kcal/mol:	64.87
Dipole, Da:	6.88
IP(EA), eV:	-7.37(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(E)-but-2-en-2-yl]-1-fluoro-3-[4-(4-methylcyclohexyl)butan-2-yl]benzene

Drug info:

PubChemData

Smile

CCC1=C(C=C2CC(N3C=C(C(=C)C=C3C2=C1)C(=C)C)C(C)(C)C)/C(=C/C=C(\C)/N)/C=N

DOS

IR

Vibrations