About tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate
tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate (PubChem CID 139827237) has the molecular formula C34H30N6O8
and a molecular weight of 650.65 g/mol. Its IUPAC name is tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate |
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| PubChem CID | 139827237 |
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| Molecular Formula | C34H30N6O8 |
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| Molecular Weight | 650.65 g/mol |
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| Exact Mass | 650.21 |
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| IUPAC Name | tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate |
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| SMILES | CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccc(N(C)C(=O)c4ccc([N+](=O)[O-])cc4)cc3n2C(=O)OC(C)(C)C)cc1 |
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| InChI | InChI=1S/C34H30N6O8/c1-34(2,3)48-33(43)38-29-20-27(37(5)32(42)23-10-16-26(17-11-23)40(46)47)18-19-28(29)35-30(38)21-6-12-24(13-7-21)36(4)31(41)22-8-14-25(15-9-22)39(44)45/h6-20H,1-5H3 |
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| InChIKey | YJFPUIFSUFGUAZ-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 171.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.65 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'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 tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate (CID 139827237) is tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate is CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccc(N(C)C(=O)c4ccc([N+](=O)[O-])cc4)cc3n2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate?
The InChIKey is YJFPUIFSUFGUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O8/c1-34(2,3)48-33(43)38-29-20-27(37(5)32(42)23-10-16-26(17-11-23)40(46)47)18-19-28(29)35-30(38)21-6-12-24(13-7-21)36(4)31(41)22-8-14-25(15-9-22)39(44)45/h6-20H,1-5H3.
What are the key properties of tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate?
tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate has a molecular weight of 650.65 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[methyl-(4-nitrobenzoyl)amino]-2-[4-[methyl-(4-nitrobenzoyl)amino]phenyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 139827237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).