About [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate
[3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate (PubChem CID 101398891) has the molecular formula C32H18Br2N2O4
and a molecular weight of 654.31 g/mol. Its IUPAC name is [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate.
Molecular Properties
| Compound Name | [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate |
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| PubChem CID | 101398891 |
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| Molecular Formula | C32H18Br2N2O4 |
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| Molecular Weight | 654.31 g/mol |
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| Exact Mass | 651.96 |
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| IUPAC Name | [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate |
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| SMILES | O=C(Oc1c(Br)cc2ccccc2c1-c1c(OC(=O)c2ccccn2)c(Br)cc2ccccc12)c1ccccn1 |
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| InChI | InChI=1S/C32H18Br2N2O4/c33-23-17-19-9-1-3-11-21(19)27(29(23)39-31(37)25-13-5-7-15-35-25)28-22-12-4-2-10-20(22)18-24(34)30(28)40-32(38)26-14-6-8-16-36-26/h1-18H |
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| InChIKey | VSYDHXPRDBXBCV-UHFFFAOYSA-N |
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| XLogP | 8.41 |
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| TPSA | 78.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.31 |
| LogP ≤ 5 | 8.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate?
The IUPAC name of [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate (CID 101398891) is [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate.
What is the SMILES notation for [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate?
The canonical SMILES for [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate is O=C(Oc1c(Br)cc2ccccc2c1-c1c(OC(=O)c2ccccn2)c(Br)cc2ccccc12)c1ccccn1.
What is the InChIKey of [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate?
The InChIKey is VSYDHXPRDBXBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18Br2N2O4/c33-23-17-19-9-1-3-11-21(19)27(29(23)39-31(37)25-13-5-7-15-35-25)28-22-12-4-2-10-20(22)18-24(34)30(28)40-32(38)26-14-6-8-16-36-26/h1-18H.
What are the key properties of [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate?
[3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate has a molecular weight of 654.31 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-1-[3-bromo-2-(pyridine-2-carbonyloxy)naphthalen-1-yl]naphthalen-2-yl] pyridine-2-carboxylate is sourced from PubChem (CID 101398891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).