4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole

C98H138F6N2S7 — CID 58090521

About 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole

4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole (PubChem CID 58090521) has the molecular formula C98H138F6N2S7 and a molecular weight of 1682.65 g/mol. Its IUPAC name is 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole
• PubChem CID: 58090521
• Molecular Formula: C98H138F6N2S7
• Molecular Weight: 1682.65 g/mol
• Exact Mass: 1680.88
• IUPAC Name: 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole
• SMILES: CCCCCCCCCCCCCCc1cc(-c2c(F)cc(F)cc2F)sc1-c1cc2sc(-c3cc(CCCCCCCCCCCC)c(-c4nc(CCCCCCCCCCCC)c(-c5sc(-c6sc(-c7c(F)cc(F)cc7F)cc6CCCCCCCCCCCC)nc5CCCCCCCCCCCC)s4)s3)cc2s1
• InChI: InChI=1S/C98H138F6N2S7/c1-6-11-16-21-26-31-36-37-40-43-48-53-58-72-64-87(90-77(101)66-75(99)67-78(90)102)110-92(72)89-71-86-85(108-89)70-84(107-86)83-63-73(59-54-49-44-38-32-27-22-17-12-7-2)93(109-83)97-105-81(61-56-51-46-41-34-29-24-19-14-9-4)95(112-97)96-82(62-57-52-47-42-35-30-25-20-15-10-5)106-98(113-96)94-74(60-55-50-45-39-33-28-23-18-13-8-3)65-88(111-94)91-79(103)68-76(100)69-80(91)104/h63-71H,6-62H2,1-5H3
• InChIKey: ZCTTZFBPFFUOHY-UHFFFAOYSA-N
• XLogP: 37.66
• TPSA: 25.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 64
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1682.65
LogP ≤ 5	37.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole?

The IUPAC name of 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole (CID 58090521) is 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole.

What is the SMILES notation for 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole?

The canonical SMILES for 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole is CCCCCCCCCCCCCCc1cc(-c2c(F)cc(F)cc2F)sc1-c1cc2sc(-c3cc(CCCCCCCCCCCC)c(-c4nc(CCCCCCCCCCCC)c(-c5sc(-c6sc(-c7c(F)cc(F)cc7F)cc6CCCCCCCCCCCC)nc5CCCCCCCCCCCC)s4)s3)cc2s1.

What is the InChIKey of 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole?

The InChIKey is ZCTTZFBPFFUOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H138F6N2S7/c1-6-11-16-21-26-31-36-37-40-43-48-53-58-72-64-87(90-77(101)66-75(99)67-78(90)102)110-92(72)89-71-86-85(108-89)70-84(107-86)83-63-73(59-54-49-44-38-32-27-22-17-12-7-2)93(109-83)97-105-81(61-56-51-46-41-34-29-24-19-14-9-4)95(112-97)96-82(62-57-52-47-42-35-30-25-20-15-10-5)106-98(113-96)94-74(60-55-50-45-39-33-28-23-18-13-8-3)65-88(111-94)91-79(103)68-76(100)69-80(91)104/h63-71H,6-62H2,1-5H3.

What are the key properties of 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole?

4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole has a molecular weight of 1682.65 g/mol, XLogP of 37.66, 64 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dodecyl-5-[4-dodecyl-2-[3-dodecyl-5-[5-[3-tetradecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-[3-dodecyl-5-(2,4,6-trifluorophenyl)thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 58090521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).