5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazole

• ChemBase ID: 796857
• Molecular Formular: C26H30Br2N2S4
• Molecular Mass: 658.5978
• Monoisotopic Mass: 655.96585697
• SMILES: s1c(nc(c1c1sc(cc1)Br)CCCCCC)c1sc(c(n1)CCCCCC)c1sc(cc1)Br
• Canonical SMILES: CCCCCCc1nc(sc1c1ccc(s1)Br)c1nc(c(s1)c1ccc(s1)Br)CCCCCC
• InChI: InChI=1S/C26H30Br2N2S4/c1-3-5-7-9-11-17-23(19-13-15-21(27)31-19)33-25(29-17)26-30-18(12-10-8-6-4-2)24(34-26)20-14-16-22(28)32-20/h13-16H,3-12H2,1-2H3
• InChIKey: GDGQTTMNCCLOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazole
• IUPAC Traditional name: 5-(5-bromothiophen-2-yl)-2-[5-(5-bromothiophen-2-yl)-4-hexyl-1,3-thiazol-2-yl]-4-hexyl-1,3-thiazole
• Synonyms: 5,5'-Bis(5-broMothiophen-2-yl)-4,4'-dihexyl-2,2'-bithiazole

Database IDs

• CAS Number: 853722-91-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.625158
• LogD (pH = 7.4): 11.625164
• Log P: 11.625164
• Molar Refractivity: 173.9724 cm^3
• Polarizability: 62.23844 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%