About [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium
[4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium (PubChem CID 89292657) has the molecular formula C47H33N3O4P+
and a molecular weight of 734.77 g/mol. Its IUPAC name is [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium.
Molecular Properties
| Compound Name | [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium |
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| PubChem CID | 89292657 |
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| Molecular Formula | C47H33N3O4P+ |
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| Molecular Weight | 734.77 g/mol |
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| Exact Mass | 734.22 |
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| IUPAC Name | [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium |
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| SMILES | Cc1cccc(N2C(=O)c3ccc(Nc4ccc5c(c4)C(=O)N(c4ccc([P+](c6ccccc6)(c6ccccc6)c6ccccc6)cc4)C5=O)cc3C2=O)c1 |
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| InChI | InChI=1S/C47H32N3O4P/c1-31-12-11-13-35(28-31)50-45(52)41-27-21-33(30-43(41)47(50)54)48-32-20-26-40-42(29-32)46(53)49(44(40)51)34-22-24-39(25-23-34)55(36-14-5-2-6-15-36,37-16-7-3-8-17-37)38-18-9-4-10-19-38/h2-30H,1H3/p+1 |
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| InChIKey | JRLNJJGQBYTMHP-UHFFFAOYSA-O |
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| XLogP | 7.96 |
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| TPSA | 86.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 734.77 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium?
The IUPAC name of [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium (CID 89292657) is [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium.
What is the SMILES notation for [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium?
The canonical SMILES for [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium is Cc1cccc(N2C(=O)c3ccc(Nc4ccc5c(c4)C(=O)N(c4ccc([P+](c6ccccc6)(c6ccccc6)c6ccccc6)cc4)C5=O)cc3C2=O)c1.
What is the InChIKey of [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium?
The InChIKey is JRLNJJGQBYTMHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H32N3O4P/c1-31-12-11-13-35(28-31)50-45(52)41-27-21-33(30-43(41)47(50)54)48-32-20-26-40-42(29-32)46(53)49(44(40)51)34-22-24-39(25-23-34)55(36-14-5-2-6-15-36,37-16-7-3-8-17-37)38-18-9-4-10-19-38/h2-30H,1H3/p+1.
What are the key properties of [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium?
[4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium has a molecular weight of 734.77 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]amino]-1,3-dioxoisoindol-2-yl]phenyl]-triphenylphosphanium is sourced from PubChem (CID 89292657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).