About [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide
[(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide (PubChem CID 59408397) has the molecular formula C28H12F6N6
and a molecular weight of 546.43 g/mol. Its IUPAC name is [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide.
Molecular Properties
| Compound Name | [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide |
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| PubChem CID | 59408397 |
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| Molecular Formula | C28H12F6N6 |
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| Molecular Weight | 546.43 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide |
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| SMILES | [C-]#[N+]/N=C1\c2ccccc2/C(=N\C#N)c2nc(-c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)nc21 |
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| InChI | InChI=1S/C28H12F6N6/c1-36-40-24-20-11-3-2-10-19(20)23(37-14-35)25-26(24)39-22(16-7-5-9-18(13-16)28(32,33)34)21(38-25)15-6-4-8-17(12-15)27(29,30)31/h2-13H/b37-23+,40-24+ |
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| InChIKey | AOIFTZBUVVMOSK-CJTULWNLSA-N |
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| XLogP | 7.15 |
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| TPSA | 78.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.43 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide?
The IUPAC name of [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide (CID 59408397) is [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide.
What is the SMILES notation for [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide?
The canonical SMILES for [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide is [C-]#[N+]/N=C1\c2ccccc2/C(=N\C#N)c2nc(-c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide?
The InChIKey is AOIFTZBUVVMOSK-CJTULWNLSA-N. The full InChI is InChI=1S/C28H12F6N6/c1-36-40-24-20-11-3-2-10-19(20)23(37-14-35)25-26(24)39-22(16-7-5-9-18(13-16)28(32,33)34)21(38-25)15-6-4-8-17(12-15)27(29,30)31/h2-13H/b37-23+,40-24+.
What are the key properties of [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide?
[(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide has a molecular weight of 546.43 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-isocyanoimino-2,3-bis[3-(trifluoromethyl)phenyl]benzo[g]quinoxalin-10-ylidene]cyanamide is sourced from PubChem (CID 59408397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).