Geometry & MOs

Info

ID:	51382
PubChem CID:	12014039
Reduced:	BrO3C21H27 (2)
Stoich.:	AB3C21D27 (2)
Weight, g/mol:	698.415752
ΔH_f, kcal/mol:	-255.91
Dipole, Da:	4.48
IP(EA), eV:	-9.71(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5S,6S)-5,6-dioctoxy-1,3-bis(4-phenylphenyl)-4,5,6,7-tetrahydro-2-benzothiophene

Drug info:

PubChemData

Smile

CCCCCCCCO[C@H]1CC2=C(C[C@@H]1OCCCCCCCC)C(=C(C(=C2C3=CC=C(C=C3)Br)C(=O)OC)C(=O)OC)C4=CC=C(C=C4)Br

DOS

IR

Vibrations