Geometry & MOs

Info

ID:	394266
PubChem CID:	135022656
Reduced:	AlNS2F6O6H23C35 (1)
Stoich.:	ABC2D6E6F23G35 (1)
Weight, g/mol:	489.75188
ΔH_f, kcal/mol:	-476.78
Dipole, Da:	7.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.503724
Charge, e:	0

Chem-info

IUPAC name:

3,5,6-tribromo-2-[2-(4-methylphenyl)ethynyl]thieno[3,2-b]thiophene

Drug info:

PubChemData

Smile

C[Al-]1(OC2=C(C(=CC3=CC=CC=C32)C4=CC=CC=C4)C5=C(O1)C6=CC=CC=C6C=C5C7=CC=CC=C7)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F

DOS

IR

Vibrations