About [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate
[2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate (PubChem CID 59449373) has the molecular formula C46H32N6O8
and a molecular weight of 796.80 g/mol. Its IUPAC name is [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate.
Molecular Properties
| Compound Name | [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate |
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| PubChem CID | 59449373 |
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| Molecular Formula | C46H32N6O8 |
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| Molecular Weight | 796.80 g/mol |
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| Exact Mass | 796.23 |
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| IUPAC Name | [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate |
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| SMILES | CCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccc3ccccc3c21 |
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| InChI | InChI=1S/C46H32N6O8/c1-3-49-41-33-11-7-5-9-27(33)17-23-37(41)47-43(49)35-25-40(60-46(54)30-15-21-32(22-16-30)52(57)58)36(26-39(35)59-45(53)29-13-19-31(20-14-29)51(55)56)44-48-38-24-18-28-10-6-8-12-34(28)42(38)50(44)4-2/h5-26H,3-4H2,1-2H3 |
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| InChIKey | XBHAJWWPAUTWIX-UHFFFAOYSA-N |
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| XLogP | 10.32 |
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| TPSA | 174.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 796.80 |
| LogP ≤ 5 | 10.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
The IUPAC name of [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate (CID 59449373) is [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate is CCn1c(-c2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)c(-c3nc4ccc5ccccc5c4n3CC)cc2OC(=O)c2ccc([N+](=O)[O-])cc2)nc2ccc3ccccc3c21.
What is the InChIKey of [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
The InChIKey is XBHAJWWPAUTWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N6O8/c1-3-49-41-33-11-7-5-9-27(33)17-23-37(41)47-43(49)35-25-40(60-46(54)30-15-21-32(22-16-30)52(57)58)36(26-39(35)59-45(53)29-13-19-31(20-14-29)51(55)56)44-48-38-24-18-28-10-6-8-12-34(28)42(38)50(44)4-2/h5-26H,3-4H2,1-2H3.
What are the key properties of [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate?
[2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate has a molecular weight of 796.80 g/mol, XLogP of 10.32, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(1-ethylbenzo[e]benzimidazol-2-yl)-4-(4-nitrobenzoyl)oxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 59449373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).