About [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate
[2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 58445493) has the molecular formula C40H36N2O4S2
and a molecular weight of 672.87 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate.
Molecular Properties
| Compound Name | [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate |
|---|
| PubChem CID | 58445493 |
|---|
| Molecular Formula | C40H36N2O4S2 |
|---|
| Molecular Weight | 672.87 g/mol |
|---|
| Exact Mass | 672.21 |
|---|
| IUPAC Name | [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate |
|---|
| SMILES | [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CC=C(c4ccc(CC)cc4)CC3)ccc(OC(=O)C3CC=C(c4ccc(CC)cc4)CC3)c2S1 |
|---|
| InChI | InChI=1S/C40H36N2O4S2/c1-4-25-6-10-27(11-7-25)29-14-18-31(19-15-29)38(43)45-34-22-23-35(37-36(34)47-40(48-37)33(24-41)42-3)46-39(44)32-20-16-30(17-21-32)28-12-8-26(5-2)9-13-28/h6-14,16,22-23,31-32H,4-5,15,17-21H2,1-2H3 |
|---|
| InChIKey | UHQWQIXIJIVUOA-UHFFFAOYSA-N |
|---|
| XLogP | 10.20 |
|---|
| TPSA | 80.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 672.87 |
| LogP ≤ 5 | 10.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate (CID 58445493) is [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CC=C(c4ccc(CC)cc4)CC3)ccc(OC(=O)C3CC=C(c4ccc(CC)cc4)CC3)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is UHQWQIXIJIVUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4S2/c1-4-25-6-10-27(11-7-25)29-14-18-31(19-15-29)38(43)45-34-22-23-35(37-36(34)47-40(48-37)33(24-41)42-3)46-39(44)32-20-16-30(17-21-32)28-12-8-26(5-2)9-13-28/h6-14,16,22-23,31-32H,4-5,15,17-21H2,1-2H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate?
[2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 672.87 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyano(isocyano)methylidene]-4-[4-(4-ethylphenyl)cyclohex-3-ene-1-carbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylphenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 58445493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).