About [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
[2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate (PubChem CID 59501849) has the molecular formula C36H48N2O4S2
and a molecular weight of 636.92 g/mol. Its IUPAC name is [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate |
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| PubChem CID | 59501849 |
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| Molecular Formula | C36H48N2O4S2 |
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| Molecular Weight | 636.92 g/mol |
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| Exact Mass | 636.31 |
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| IUPAC Name | [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate |
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| SMILES | [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(CCCC(C)C)CC3)ccc(OC(=O)C3CCC(CCCC(C)C)CC3)c2S1 |
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| InChI | InChI=1S/C36H48N2O4S2/c1-23(2)8-6-10-25-12-16-27(17-13-25)34(39)41-30-20-21-31(33-32(30)43-36(44-33)29(22-37)38-5)42-35(40)28-18-14-26(15-19-28)11-7-9-24(3)4/h20-21,23-28H,6-19H2,1-4H3 |
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| InChIKey | DJVKNHHLAZCCSP-UHFFFAOYSA-N |
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| XLogP | 10.57 |
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| TPSA | 80.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.92 |
| LogP ≤ 5 | 10.57 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The IUPAC name of [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate (CID 59501849) is [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The canonical SMILES for [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate is [C-]#[N+]C(C#N)=C1Sc2c(OC(=O)C3CCC(CCCC(C)C)CC3)ccc(OC(=O)C3CCC(CCCC(C)C)CC3)c2S1.
What is the InChIKey of [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
The InChIKey is DJVKNHHLAZCCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O4S2/c1-23(2)8-6-10-25-12-16-27(17-13-25)34(39)41-30-20-21-31(33-32(30)43-36(44-33)29(22-37)38-5)42-35(40)28-18-14-26(15-19-28)11-7-9-24(3)4/h20-21,23-28H,6-19H2,1-4H3.
What are the key properties of [2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate?
[2-[cyano(isocyano)methylidene]-4-[4-(4-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate has a molecular weight of 636.92 g/mol, XLogP of 10.57, 12 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-methylpentyl)cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 59501849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).