About 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736237) has the molecular formula C31H19FN4O2
and a molecular weight of 498.52 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 168736237 |
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| Molecular Formula | C31H19FN4O2 |
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| Molecular Weight | 498.52 g/mol |
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| Exact Mass | 498.15 |
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| IUPAC Name | 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | Cn1c(-c2ccc(F)cc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1 |
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| InChI | InChI=1S/C31H19FN4O2/c1-35-29(18-11-13-21(32)14-12-18)34-31-30(35)33-26(36(31)22-9-3-2-4-10-22)17-25-27(37)23-15-19-7-5-6-8-20(19)16-24(23)28(25)38/h2-17H,1H3 |
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| InChIKey | GAFPHFWOCUASQZ-UHFFFAOYSA-N |
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| XLogP | 6.18 |
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| TPSA | 69.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.52 |
| LogP ≤ 5 | 6.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736237) is 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccc(F)cc2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is GAFPHFWOCUASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19FN4O2/c1-35-29(18-11-13-21(32)14-12-18)34-31-30(35)33-26(36(31)22-9-3-2-4-10-22)17-25-27(37)23-15-19-7-5-6-8-20(19)16-24(23)28(25)38/h2-17H,1H3.
What are the key properties of 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 498.52 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).