2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

C78H44F12N8O2S8 — CID 159004696

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (PubChem CID 159004696) has the molecular formula C78H44F12N8O2S8 and a molecular weight of 1609.78 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.

Molecular Properties

• Compound Name: 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
• PubChem CID: 159004696
• Molecular Formula: C78H44F12N8O2S8
• Molecular Weight: 1609.78 g/mol
• Exact Mass: 1608.12
• IUPAC Name: 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
• SMILES: Cc1ccc(C(c2ccc(-c3nc4cc5sc(-c6cc(O)c(-c7nc8cc9sc(C)nc9cc8s7)cc6O)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C(c2ccc(-c3nc4cc5sc(-c6ccc(-c7nc8cc9sc(C)nc9cc8s7)cc6)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C39H22F6N4O2S4.C39H22F6N4S4/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-15-33-27(16-31(25)53-34)49-36(55-33)23-12-28(50)22(11-29(23)51)35-48-26-14-30-24(13-32(26)54-35)46-18(2)52-30;1-19-3-11-24(12-4-19)37(38(40,41)42,39(43,44)45)25-13-9-23(10-14-25)36-49-29-18-32-28(17-33(29)53-36)48-35(52-32)22-7-5-21(6-8-22)34-47-27-16-30-26(15-31(27)51-34)46-20(2)50-30/h3-16,50-51H,1-2H3;3-18H,1-2H3
• InChIKey: JRTUCQBNOZMSKO-UHFFFAOYSA-N
• XLogP: 25.72
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.78
LogP ≤ 5	25.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (CID 159004696) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.

What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is Cc1ccc(C(c2ccc(-c3nc4cc5sc(-c6cc(O)c(-c7nc8cc9sc(C)nc9cc8s7)cc6O)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C(c2ccc(-c3nc4cc5sc(-c6ccc(-c7nc8cc9sc(C)nc9cc8s7)cc6)nc5cc4s3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

The InChIKey is JRTUCQBNOZMSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22F6N4O2S4.C39H22F6N4S4/c1-17-3-7-20(8-4-17)37(38(40,41)42,39(43,44)45)21-9-5-19(6-10-21)34-47-25-15-33-27(16-31(25)53-34)49-36(55-33)23-12-28(50)22(11-29(23)51)35-48-26-14-30-24(13-32(26)54-35)46-18(2)52-30;1-19-3-11-24(12-4-19)37(38(40,41)42,39(43,44)45)25-13-9-23(10-14-25)36-49-29-18-32-28(17-33(29)53-36)48-35(52-32)22-7-5-21(6-8-22)34-47-27-16-30-26(15-31(27)51-34)46-20(2)50-30/h3-16,50-51H,1-2H3;3-18H,1-2H3.

What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol has a molecular weight of 1609.78 g/mol, XLogP of 25.72, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole;2-[6-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl]-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 159004696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).