About 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium
2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium (PubChem CID 70942857) has the molecular formula C33H24FN2O+
and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium.
Molecular Properties
| Compound Name | 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium |
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| PubChem CID | 70942857 |
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| Molecular Formula | C33H24FN2O+ |
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| Molecular Weight | 483.57 g/mol |
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| Exact Mass | 483.19 |
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| IUPAC Name | 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium |
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| SMILES | Cn1c(=Cc2oc3c4ccccc4ccc3[n+]2C)/c(=C\c2ccccc2F)c2c3ccccc3ccc21 |
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| InChI | InChI=1S/C33H24FN2O/c1-35-28-17-15-21-9-3-6-12-24(21)32(28)26(19-23-11-5-8-14-27(23)34)30(35)20-31-36(2)29-18-16-22-10-4-7-13-25(22)33(29)37-31/h3-20H,1-2H3/q+1/b26-19+ |
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| InChIKey | KGFBUFXUEGYDDI-LGUFXXKBSA-N |
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| XLogP | 5.85 |
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| TPSA | 21.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.57 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium?
The IUPAC name of 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium (CID 70942857) is 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium.
What is the SMILES notation for 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium?
The canonical SMILES for 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium is Cn1c(=Cc2oc3c4ccccc4ccc3[n+]2C)/c(=C\c2ccccc2F)c2c3ccccc3ccc21.
What is the InChIKey of 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium?
The InChIKey is KGFBUFXUEGYDDI-LGUFXXKBSA-N. The full InChI is InChI=1S/C33H24FN2O/c1-35-28-17-15-21-9-3-6-12-24(21)32(28)26(19-23-11-5-8-14-27(23)34)30(35)20-31-36(2)29-18-16-22-10-4-7-13-25(22)33(29)37-31/h3-20H,1-2H3/q+1/b26-19+.
What are the key properties of 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium?
2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium has a molecular weight of 483.57 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z)-1-[(2-fluorophenyl)methylidene]-3-methylbenzo[e]indol-2-ylidene]methyl]-3-methylbenzo[g][1,3]benzoxazol-3-ium is sourced from PubChem (CID 70942857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).