About 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium (PubChem CID 46184870) has the molecular formula C32H26N6O4+2
and a molecular weight of 558.60 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium.
Molecular Properties
| Compound Name | 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium |
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| PubChem CID | 46184870 |
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| Molecular Formula | C32H26N6O4+2 |
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| Molecular Weight | 558.60 g/mol |
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| Exact Mass | 558.20 |
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| IUPAC Name | 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium |
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| SMILES | O=[N+]([O-])c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccc([N+](=O)[O-])cc6)c5)cc4)cc3)c2)cc1 |
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| InChI | InChI=1S/C32H26N6O4/c39-37(40)31-9-1-25(2-10-31)21-33-17-19-35(23-33)29-13-5-27(6-14-29)28-7-15-30(16-8-28)36-20-18-34(24-36)22-26-3-11-32(12-4-26)38(41)42/h1-20,23-24H,21-22H2/q+2 |
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| InChIKey | MIDJZEVNBYLNIN-UHFFFAOYSA-N |
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| XLogP | 5.42 |
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| TPSA | 103.90 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.60 |
| LogP ≤ 5 | 5.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium (CID 46184870) is 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium is O=[N+]([O-])c1ccc(C[n+]2ccn(-c3ccc(-c4ccc(-n5cc[n+](Cc6ccc([N+](=O)[O-])cc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium?
The InChIKey is MIDJZEVNBYLNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O4/c39-37(40)31-9-1-25(2-10-31)21-33-17-19-35(23-33)29-13-5-27(6-14-29)28-7-15-30(16-8-28)36-20-18-34(24-36)22-26-3-11-32(12-4-26)38(41)42/h1-20,23-24H,21-22H2/q+2.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium?
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium has a molecular weight of 558.60 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 46184870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).