About 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline
2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline (PubChem CID 59736464) has the molecular formula C43H26F2N4
and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline.
Molecular Properties
| Compound Name | 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline |
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| PubChem CID | 59736464 |
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| Molecular Formula | C43H26F2N4 |
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| Molecular Weight | 636.71 g/mol |
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| Exact Mass | 636.21 |
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| IUPAC Name | 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline |
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| SMILES | Cc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(F)nc4c3n2)ccc1-c1ccc2ccc3c(-c4ccccc4)cc(F)nc3c2n1 |
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| InChI | InChI=1S/C43H26F2N4/c1-25-22-30(36-20-15-28-12-18-32-34(26-8-4-2-5-9-26)23-38(44)48-42(32)40(28)46-36)14-17-31(25)37-21-16-29-13-19-33-35(27-10-6-3-7-11-27)24-39(45)49-43(33)41(29)47-37/h2-24H,1H3 |
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| InChIKey | PLQGEUVVTKIRRC-UHFFFAOYSA-N |
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| XLogP | 11.13 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.71 |
| LogP ≤ 5 | 11.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
The IUPAC name of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline (CID 59736464) is 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4c(-c5ccccc5)cc(F)nc4c3n2)ccc1-c1ccc2ccc3c(-c4ccccc4)cc(F)nc3c2n1.
What is the InChIKey of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
The InChIKey is PLQGEUVVTKIRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F2N4/c1-25-22-30(36-20-15-28-12-18-32-34(26-8-4-2-5-9-26)23-38(44)48-42(32)40(28)46-36)14-17-31(25)37-21-16-29-13-19-33-35(27-10-6-3-7-11-27)24-39(45)49-43(33)41(29)47-37/h2-24H,1H3.
What are the key properties of 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline?
2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline has a molecular weight of 636.71 g/mol, XLogP of 11.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-[4-(9-fluoro-7-phenyl-1,10-phenanthrolin-2-yl)-2-methylphenyl]-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 59736464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).