2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate

C83H105FN2O4S12 — CID 132511805

About 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate

2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate (PubChem CID 132511805) has the molecular formula C83H105FN2O4S12 and a molecular weight of 1598.56 g/mol. Its IUPAC name is 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 132511805
• Molecular Formula: C83H105FN2O4S12
• Molecular Weight: 1598.56 g/mol
• Exact Mass: 1596.47
• IUPAC Name: 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3sc(-c4cc(CCCCCCCC)c(-c5ccc(-c6sc(/C=C7\SC(=S)N(CC)C7=O)cc6CCCCCCCC)s5)s4)c4c(F)c(C(=O)OCC(CC)CCCC)sc34)cc2CCCCCCCC)s1
• InChI: InChI=1S/C83H105FN2O4S12/c1-9-17-22-26-30-34-39-55-47-59(51-67-79(87)85(15-7)82(91)99-67)93-71(55)61-43-45-63(95-61)73-57(41-36-32-28-24-19-11-3)49-65(97-73)75-69-70(84)78(81(89)90-53-54(14-6)38-21-13-5)102-77(69)76(101-75)66-50-58(42-37-33-29-25-20-12-4)74(98-66)64-46-44-62(96-64)72-56(40-35-31-27-23-18-10-2)48-60(94-72)52-68-80(88)86(16-8)83(92)100-68/h43-52,54H,9-42,53H2,1-8H3/b67-51-,68-52-
• InChIKey: XMYDZTTYRVAAFA-OTEPBLQASA-N
• XLogP: 29.90
• TPSA: 66.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 45
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.56
LogP ≤ 5	29.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate (CID 132511805) is 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate.

What is the SMILES notation for 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

The canonical SMILES for 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCc1cc(/C=C2\SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3sc(-c4cc(CCCCCCCC)c(-c5ccc(-c6sc(/C=C7\SC(=S)N(CC)C7=O)cc6CCCCCCCC)s5)s4)c4c(F)c(C(=O)OCC(CC)CCCC)sc34)cc2CCCCCCCC)s1.

What is the InChIKey of 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

The InChIKey is XMYDZTTYRVAAFA-OTEPBLQASA-N. The full InChI is InChI=1S/C83H105FN2O4S12/c1-9-17-22-26-30-34-39-55-47-59(51-67-79(87)85(15-7)82(91)99-67)93-71(55)61-43-45-63(95-61)73-57(41-36-32-28-24-19-11-3)49-65(97-73)75-69-70(84)78(81(89)90-53-54(14-6)38-21-13-5)102-77(69)76(101-75)66-50-58(42-37-33-29-25-20-12-4)74(98-66)64-46-44-62(96-64)72-56(40-35-31-27-23-18-10-2)48-60(94-72)52-68-80(88)86(16-8)83(92)100-68/h43-52,54H,9-42,53H2,1-8H3/b67-51-,68-52-.

What are the key properties of 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate?

2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 1598.56 g/mol, XLogP of 29.90, 45 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 132511805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).