About 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline
2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline (PubChem CID 134446129) has the molecular formula C43H26F2N2S2
and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline.
Molecular Properties
| Compound Name | 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline |
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| PubChem CID | 134446129 |
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| Molecular Formula | C43H26F2N2S2 |
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| Molecular Weight | 672.83 g/mol |
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| Exact Mass | 672.15 |
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| IUPAC Name | 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline |
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| SMILES | CC12C=CC=CC1c1cccc(-c3cc(-c4ccc5c(F)c(F)c6cccnc6c5n4)cc(-c4cccc5c4sc4ccccc45)c3)c1S2 |
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| InChI | InChI=1S/C43H26F2N2S2/c1-43-19-5-4-15-34(43)31-13-7-11-28(42(31)49-43)25-21-24(27-10-6-12-30-29-9-2-3-16-36(29)48-41(27)30)22-26(23-25)35-18-17-33-38(45)37(44)32-14-8-20-46-39(32)40(33)47-35/h2-23,34H,1H3 |
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| InChIKey | VUEHBIBPYOSTMY-UHFFFAOYSA-N |
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| XLogP | 12.50 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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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 | 672.83 |
| LogP ≤ 5 | 12.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
The IUPAC name of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline (CID 134446129) is 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
The canonical SMILES for 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline is CC12C=CC=CC1c1cccc(-c3cc(-c4ccc5c(F)c(F)c6cccnc6c5n4)cc(-c4cccc5c4sc4ccccc45)c3)c1S2.
What is the InChIKey of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
The InChIKey is VUEHBIBPYOSTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F2N2S2/c1-43-19-5-4-15-34(43)31-13-7-11-28(42(31)49-43)25-21-24(27-10-6-12-30-29-9-2-3-16-36(29)48-41(27)30)22-26(23-25)35-18-17-33-38(45)37(44)32-14-8-20-46-39(32)40(33)47-35/h2-23,34H,1H3.
What are the key properties of 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline?
2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline has a molecular weight of 672.83 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5a-methyl-9aH-dibenzothiophen-4-yl)-5-dibenzothiophen-4-ylphenyl]-5,6-difluoro-1,10-phenanthroline is sourced from PubChem (CID 134446129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).