About [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate
[2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 126726144) has the molecular formula C43H27N3O4
and a molecular weight of 649.71 g/mol. Its IUPAC name is [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate.
Molecular Properties
| Compound Name | [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate |
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| PubChem CID | 126726144 |
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| Molecular Formula | C43H27N3O4 |
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| Molecular Weight | 649.71 g/mol |
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| Exact Mass | 649.20 |
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| IUPAC Name | [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate |
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| SMILES | Cc1cccc(C)c1-c1ccc2ccc3c(C#Cc4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)ccc4ccc1c2c43 |
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| InChI | InChI=1S/C43H27N3O4/c1-26-4-3-5-27(2)41(26)35-14-11-31-10-13-34-29(8-9-30-12-15-36(35)43(31)42(30)34)7-6-28-16-18-44-37(20-28)39-22-33(50-25-48)23-40(46-39)38-21-32(49-24-47)17-19-45-38/h3-5,8-25H,1-2H3 |
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| InChIKey | PFXIPWIJUYXENQ-UHFFFAOYSA-N |
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| XLogP | 8.86 |
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| TPSA | 91.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.71 |
| LogP ≤ 5 | 8.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
The IUPAC name of [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate (CID 126726144) is [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate.
What is the SMILES notation for [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
The canonical SMILES for [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate is Cc1cccc(C)c1-c1ccc2ccc3c(C#Cc4ccnc(-c5cc(OC=O)cc(-c6cc(OC=O)ccn6)n5)c4)ccc4ccc1c2c43.
What is the InChIKey of [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
The InChIKey is PFXIPWIJUYXENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3O4/c1-26-4-3-5-27(2)41(26)35-14-11-31-10-13-34-29(8-9-30-12-15-36(35)43(31)42(30)34)7-6-28-16-18-44-37(20-28)39-22-33(50-25-48)23-40(46-39)38-21-32(49-24-47)17-19-45-38/h3-5,8-25H,1-2H3.
What are the key properties of [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate?
[2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 649.71 g/mol, XLogP of 8.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[4-[2-[6-(2,6-dimethylphenyl)pyren-1-yl]ethynyl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 126726144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).