Geometry & MOs

Info

ID:	151160
PubChem CID:	53790860
Reduced:	BrSC22H25 (1)
Stoich.:	ABC22D25 (1)
Weight, g/mol:	592.433904
ΔH_f, kcal/mol:	51.1
Dipole, Da:	3.55
IP(EA), eV:	-8.88(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4,8-dimethyl-5-(oxan-4-yloxy)non-7-enyl]-2-methyl-3-(oxan-4-yloxy)-6-[2-(oxan-4-yloxy)ethylidene]oxepane

Drug info:

PubChemData

Smile

CCCCCCCC1=C(C=C(C=C1)C=CC(=S)C2=CC=CC=C2)Br

DOS

IR

Vibrations