About 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole
5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole (PubChem CID 59071741) has the molecular formula C43H35N2O2+
and a molecular weight of 611.77 g/mol. Its IUPAC name is 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole.
Molecular Properties
| Compound Name | 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole |
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| PubChem CID | 59071741 |
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| Molecular Formula | C43H35N2O2+ |
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| Molecular Weight | 611.77 g/mol |
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| Exact Mass | 611.27 |
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| IUPAC Name | 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole |
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| SMILES | C(=C1Oc2ccc(-c3ccccc3)cc2N1CCc1ccccc1)c1oc2ccc(-c3ccccc3)cc2[n+]1CCc1ccccc1 |
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| InChI | InChI=1S/C43H35N2O2/c1-5-13-32(14-6-1)25-27-44-38-29-36(34-17-9-3-10-18-34)21-23-40(38)46-42(44)31-43-45(28-26-33-15-7-2-8-16-33)39-30-37(22-24-41(39)47-43)35-19-11-4-12-20-35/h1-24,29-31H,25-28H2/q+1 |
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| InChIKey | ZEGMMVKQEVIWPX-UHFFFAOYSA-N |
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| XLogP | 9.74 |
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| TPSA | 29.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.77 |
| LogP ≤ 5 | 9.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?
The IUPAC name of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole (CID 59071741) is 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole.
What is the SMILES notation for 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?
The canonical SMILES for 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole is C(=C1Oc2ccc(-c3ccccc3)cc2N1CCc1ccccc1)c1oc2ccc(-c3ccccc3)cc2[n+]1CCc1ccccc1.
What is the InChIKey of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?
The InChIKey is ZEGMMVKQEVIWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35N2O2/c1-5-13-32(14-6-1)25-27-44-38-29-36(34-17-9-3-10-18-34)21-23-40(38)46-42(44)31-43-45(28-26-33-15-7-2-8-16-33)39-30-37(22-24-41(39)47-43)35-19-11-4-12-20-35/h1-24,29-31H,25-28H2/q+1.
What are the key properties of 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole?
5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole has a molecular weight of 611.77 g/mol, XLogP of 9.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(2-phenylethyl)-2-[[5-phenyl-3-(2-phenylethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-1,3-benzoxazole is sourced from PubChem (CID 59071741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).