About 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735585) has the molecular formula C29H18N4O3
and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 168735585 |
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| Molecular Formula | C29H18N4O3 |
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| Molecular Weight | 470.49 g/mol |
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| Exact Mass | 470.14 |
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| IUPAC Name | 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | Cn1c(-c2ccco2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1 |
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| InChI | InChI=1S/C29H18N4O3/c1-32-27(23-12-7-13-36-23)31-29-28(32)30-24(33(29)19-10-3-2-4-11-19)16-22-25(34)20-14-17-8-5-6-9-18(17)15-21(20)26(22)35/h2-16H,1H3 |
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| InChIKey | PUJGGYMRKIEYBG-UHFFFAOYSA-N |
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| XLogP | 5.63 |
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| TPSA | 82.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.49 |
| LogP ≤ 5 | 5.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735585) is 2-[[5-(furan-2-yl)-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-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2ccco2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1.
What is the InChIKey of 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is PUJGGYMRKIEYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4O3/c1-32-27(23-12-7-13-36-23)31-29-28(32)30-24(33(29)19-10-3-2-4-11-19)16-22-25(34)20-14-17-8-5-6-9-18(17)15-21(20)26(22)35/h2-16H,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 470.49 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-6-methyl-3-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).