2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C94H122N6O2S9 — CID 149398148

About 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 149398148) has the molecular formula C94H122N6O2S9 and a molecular weight of 1656.65 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 149398148
• Molecular Formula: C94H122N6O2S9
• Molecular Weight: 1656.65 g/mol
• Exact Mass: 1654.71
• IUPAC Name: 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: CCCCCCCCc1cc(/C=c2\sc(=C(C#N)C#N)n(CC)c2=O)sc1-c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3ccc(-c4sc(-c5sc(-c6sc(/C=c7\sc(=C(C#N)C#N)n(CC)c7=O)cc6CCCCCCCC)cc5CCCCCCCC)cc4CCCCCCCC)s3)s2)s1
• InChI: InChI=1S/C94H122N6O2S9/c1-9-17-23-29-35-41-47-67-55-75(61-83-91(101)99(15-7)93(110-83)73(63-95)64-96)103-87(67)79-59-71(51-45-39-33-27-21-13-5)89(108-79)81-57-69(49-43-37-31-25-19-11-3)85(106-81)77-53-54-78(105-77)86-70(50-44-38-32-26-20-12-4)58-82(107-86)90-72(52-46-40-34-28-22-14-6)60-80(109-90)88-68(48-42-36-30-24-18-10-2)56-76(104-88)62-84-92(102)100(16-8)94(111-84)74(65-97)66-98/h53-62H,9-52H2,1-8H3/b83-61-,84-62-
• InChIKey: YOVYFHBEVACNNY-FTMGOLRVSA-N
• XLogP: 28.08
• TPSA: 139.16 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 52
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1656.65
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 149398148) is 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCCCCCCCc1cc(/C=c2\sc(=C(C#N)C#N)n(CC)c2=O)sc1-c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3ccc(-c4sc(-c5sc(-c6sc(/C=c7\sc(=C(C#N)C#N)n(CC)c7=O)cc6CCCCCCCC)cc5CCCCCCCC)cc4CCCCCCCC)s3)s2)s1.

What is the InChIKey of 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is YOVYFHBEVACNNY-FTMGOLRVSA-N. The full InChI is InChI=1S/C94H122N6O2S9/c1-9-17-23-29-35-41-47-67-55-75(61-83-91(101)99(15-7)93(110-83)73(63-95)64-96)103-87(67)79-59-71(51-45-39-33-27-21-13-5)89(108-79)81-57-69(49-43-37-31-25-19-11-3)85(106-81)77-53-54-78(105-77)86-70(50-44-38-32-26-20-12-4)58-82(107-86)90-72(52-46-40-34-28-22-14-6)60-80(109-90)88-68(48-42-36-30-24-18-10-2)56-76(104-88)62-84-92(102)100(16-8)94(111-84)74(65-97)66-98/h53-62H,9-52H2,1-8H3/b83-61-,84-62-.

What are the key properties of 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 1656.65 g/mol, XLogP of 28.08, 52 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 149398148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).