About [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
[2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 146262486) has the molecular formula C40H52N2O4S2
and a molecular weight of 689.00 g/mol. Its IUPAC name is [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate |
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| PubChem CID | 146262486 |
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| Molecular Formula | C40H52N2O4S2 |
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| Molecular Weight | 689.00 g/mol |
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| Exact Mass | 688.34 |
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| IUPAC Name | [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate |
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| SMILES | CCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(CC)CC5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)CC1 |
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| InChI | InChI=1S/C40H52N2O4S2/c1-3-25-5-9-27(10-6-25)29-13-17-31(18-14-29)38(43)45-34-21-22-35(37-36(34)47-40(48-37)33(23-41)24-42)46-39(44)32-19-15-30(16-20-32)28-11-7-26(4-2)8-12-28/h21-22,25-32H,3-20H2,1-2H3 |
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| InChIKey | DQSFYXIEBFVOAQ-UHFFFAOYSA-N |
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| XLogP | 11.00 |
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| TPSA | 100.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 689.00 |
| LogP ≤ 5 | 11.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Analyze [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate (CID 146262486) is [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is CCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C5CCC(CC)CC5)CC4)c4c3SC(=C(C#N)C#N)S4)CC2)CC1.
What is the InChIKey of [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is DQSFYXIEBFVOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O4S2/c1-3-25-5-9-27(10-6-25)29-13-17-31(18-14-29)38(43)45-34-21-22-35(37-36(34)47-40(48-37)33(23-41)24-42)46-39(44)32-19-15-30(16-20-32)28-11-7-26(4-2)8-12-28/h21-22,25-32H,3-20H2,1-2H3.
What are the key properties of [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate?
[2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 689.00 g/mol, XLogP of 11.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyanomethylidene)-4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 146262486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).