About 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (PubChem CID 58500519) has the molecular formula C50H43F2N3S2
and a molecular weight of 788.05 g/mol. Its IUPAC name is 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.
Molecular Properties
| Compound Name | 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole |
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| PubChem CID | 58500519 |
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| Molecular Formula | C50H43F2N3S2 |
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| Molecular Weight | 788.05 g/mol |
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| Exact Mass | 787.29 |
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| IUPAC Name | 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole |
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| SMILES | CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21 |
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| InChI | InChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-9-28-55-42-29-31(2)10-21-38(42)39-22-16-35(30-43(39)55)44-26-27-46(57-44)41-24-23-40(45-25-11-32(3)56-45)49-50(41)54-48(34-14-19-37(52)20-15-34)47(53-49)33-12-17-36(51)18-13-33/h10-27,29-30H,4-9,28H2,1-3H3 |
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| InChIKey | ABDGFCJLBLPFGO-UHFFFAOYSA-N |
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| XLogP | 15.45 |
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| TPSA | 30.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 788.05 |
| LogP ≤ 5 | 15.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The IUPAC name of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole (CID 58500519) is 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole.
What is the SMILES notation for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The canonical SMILES for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is CCCCCCCCn1c2cc(C)ccc2c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.
What is the InChIKey of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
The InChIKey is ABDGFCJLBLPFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43F2N3S2/c1-4-5-6-7-8-9-28-55-42-29-31(2)10-21-38(42)39-22-16-35(30-43(39)55)44-26-27-46(57-44)41-24-23-40(45-25-11-32(3)56-45)49-50(41)54-48(34-14-19-37(52)20-15-34)47(53-49)33-12-17-36(51)18-13-33/h10-27,29-30H,4-9,28H2,1-3H3.
What are the key properties of 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole?
2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole has a molecular weight of 788.05 g/mol, XLogP of 15.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole is sourced from PubChem (CID 58500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).