(2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

C93H123N9O2S8 — CID 170936166

About (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 170936166) has the molecular formula C93H123N9O2S8 and a molecular weight of 1655.60 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 170936166
• Molecular Formula: C93H123N9O2S8
• Molecular Weight: 1655.60 g/mol
• Exact Mass: 1653.76
• IUPAC Name: (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=c1\s/c(=C/c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4cc(CCCCCCCC)c(-c5nc(-c6sc(-c7sc(-c8sc(/C=c9/s/c(=C(\C#N)[N+]#[C-])n(CC)c9=O)cc8CCCCCCCC)cc7CCCCCCCC)cc6CCCCCCCC)n(C)n5)s4)s3)s2)c(=O)n1CC
• InChI: InChI=1S/C93H123N9O2S8/c1-12-20-26-32-38-44-50-66-56-72(62-80-90(103)101(18-7)92(111-80)74(64-94)96-9)105-82(66)76-58-68(52-46-40-34-28-22-14-3)84(107-76)78-60-70(54-48-42-36-30-24-16-5)86(109-78)88-98-89(100(11)99-88)87-71(55-49-43-37-31-25-17-6)61-79(110-87)85-69(53-47-41-35-29-23-15-4)59-77(108-85)83-67(51-45-39-33-27-21-13-2)57-73(106-83)63-81-91(104)102(19-8)93(112-81)75(65-95)97-10/h56-63H,12-55H2,1-8,11H3/b80-62+,81-63+,92-74-,93-75+
• InChIKey: DRZQADFSPJMINV-HGEREPONSA-N
• XLogP: 26.85
• TPSA: 131.01 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 52
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.60
LogP ≤ 5	26.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile (CID 170936166) is (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=c1\s/c(=C/c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4cc(CCCCCCCC)c(-c5nc(-c6sc(-c7sc(-c8sc(/C=c9/s/c(=C(\C#N)[N+]#[C-])n(CC)c9=O)cc8CCCCCCCC)cc7CCCCCCCC)cc6CCCCCCCC)n(C)n5)s4)s3)s2)c(=O)n1CC.

What is the InChIKey of (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

The InChIKey is DRZQADFSPJMINV-HGEREPONSA-N. The full InChI is InChI=1S/C93H123N9O2S8/c1-12-20-26-32-38-44-50-66-56-72(62-80-90(103)101(18-7)92(111-80)74(64-94)96-9)105-82(66)76-58-68(52-46-40-34-28-22-14-3)84(107-76)78-60-70(54-48-42-36-30-24-16-5)86(109-78)88-98-89(100(11)99-88)87-71(55-49-43-37-31-25-17-6)61-79(110-87)85-69(53-47-41-35-29-23-15-4)59-77(108-85)83-67(51-45-39-33-27-21-13-2)57-73(106-83)63-81-91(104)102(19-8)93(112-81)75(65-95)97-10/h56-63H,12-55H2,1-8,11H3/b80-62+,81-63+,92-74-,93-75+.

What are the key properties of (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1655.60 g/mol, XLogP of 26.85, 52 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[[5-[5-[5-[5-[5-[5-[5-[(E)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-1-methyl-1,2,4-triazol-3-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 170936166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).