About (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one (PubChem CID 5471572) has the molecular formula C45H28N6O7
and a molecular weight of 764.75 g/mol. Its IUPAC name is (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one |
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| PubChem CID | 5471572 |
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| Molecular Formula | C45H28N6O7 |
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| Molecular Weight | 764.75 g/mol |
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| Exact Mass | 764.20 |
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| IUPAC Name | (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one |
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| SMILES | O=C(c1ccccc1)c1ccc(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)c(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)c1 |
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| InChI | InChI=1S/C45H28N6O7/c52-41(31-14-4-1-5-15-31)34-22-23-39(48-42(32-16-6-2-7-17-32)46-37(44(48)53)26-29-12-10-20-35(24-29)50(55)56)40(28-34)49-43(33-18-8-3-9-19-33)47-38(45(49)54)27-30-13-11-21-36(25-30)51(57)58/h1-28H/b37-26-,38-27- |
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| InChIKey | UIXFFDXDKNMGMH-AHIPKILKSA-N |
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| XLogP | 8.40 |
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| TPSA | 168.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 764.75 |
| LogP ≤ 5 | 8.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_G(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one (CID 5471572) is (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one is O=C(c1ccccc1)c1ccc(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)c(N2C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)c1.
What is the InChIKey of (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
The InChIKey is UIXFFDXDKNMGMH-AHIPKILKSA-N. The full InChI is InChI=1S/C45H28N6O7/c52-41(31-14-4-1-5-15-31)34-22-23-39(48-42(32-16-6-2-7-17-32)46-37(44(48)53)26-29-12-10-20-35(24-29)50(55)56)40(28-34)49-43(33-18-8-3-9-19-33)47-38(45(49)54)27-30-13-11-21-36(25-30)51(57)58/h1-28H/b37-26-,38-27-.
What are the key properties of (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one?
(5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one has a molecular weight of 764.75 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-benzoyl-2-[(4Z)-4-[(3-nitrophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-5-[(3-nitrophenyl)methylidene]-2-phenylimidazol-4-one is sourced from PubChem (CID 5471572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).