About bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate (PubChem CID 59572185) has the molecular formula C46H25NO6
and a molecular weight of 687.71 g/mol. Its IUPAC name is bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate.
Molecular Properties
| Compound Name | bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate |
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| PubChem CID | 59572185 |
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| Molecular Formula | C46H25NO6 |
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| Molecular Weight | 687.71 g/mol |
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| Exact Mass | 687.17 |
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| IUPAC Name | bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate |
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| SMILES | C#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)c1)C2=O |
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| InChI | InChI=1S/C46H25NO6/c1-2-31-23-24-41-42(27-31)44(49)47(43(41)48)38-29-36(45(50)52-39-17-9-15-34(25-39)21-19-32-11-5-3-6-12-32)28-37(30-38)46(51)53-40-18-10-16-35(26-40)22-20-33-13-7-4-8-14-33/h1,3-18,23-30H |
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| InChIKey | CSMYXQIPJPDVII-UHFFFAOYSA-N |
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| XLogP | 7.71 |
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| TPSA | 89.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 687.71 |
| LogP ≤ 5 | 7.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?
The IUPAC name of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate (CID 59572185) is bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate is C#Cc1ccc2c(c1)C(=O)N(c1cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)cc(C(=O)Oc3cccc(C#Cc4ccccc4)c3)c1)C2=O.
What is the InChIKey of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?
The InChIKey is CSMYXQIPJPDVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25NO6/c1-2-31-23-24-41-42(27-31)44(49)47(43(41)48)38-29-36(45(50)52-39-17-9-15-34(25-39)21-19-32-11-5-3-6-12-32)28-37(30-38)46(51)53-40-18-10-16-35(26-40)22-20-33-13-7-4-8-14-33/h1,3-18,23-30H.
What are the key properties of bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate?
bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate has a molecular weight of 687.71 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(2-phenylethynyl)phenyl] 5-(5-ethynyl-1,3-dioxoisoindol-2-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 59572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).