About [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
[2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634221) has the molecular formula C56H37F3N2O4S
and a molecular weight of 890.98 g/mol. Its IUPAC name is [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate |
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| PubChem CID | 122634221 |
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| Molecular Formula | C56H37F3N2O4S |
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| Molecular Weight | 890.98 g/mol |
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| Exact Mass | 890.24 |
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| IUPAC Name | [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate |
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| SMILES | O=S(=O)(Oc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccc2oc3ccccc3c2c1)c1cccc2c1-c1ccccc1C2(c1ccccc1)c1ccccc1)C(F)(F)F |
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| InChI | InChI=1S/C56H37F3N2O4S/c57-56(58,59)66(62,63)65-54-49(60(40-23-9-3-10-24-40)41-25-11-4-12-26-41)32-18-33-50(54)61(42-35-36-52-45(37-42)43-27-14-16-34-51(43)64-52)48-31-17-30-47-53(48)44-28-13-15-29-46(44)55(47,38-19-5-1-6-20-38)39-21-7-2-8-22-39/h1-37H |
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| InChIKey | IQGFXXIFIJGTRZ-UHFFFAOYSA-N |
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| XLogP | 15.12 |
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| TPSA | 62.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 890.98 |
| LogP ≤ 5 | 15.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate (CID 122634221) is [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1c(N(c2ccccc2)c2ccccc2)cccc1N(c1ccc2oc3ccccc3c2c1)c1cccc2c1-c1ccccc1C2(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is IQGFXXIFIJGTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37F3N2O4S/c57-56(58,59)66(62,63)65-54-49(60(40-23-9-3-10-24-40)41-25-11-4-12-26-41)32-18-33-50(54)61(42-35-36-52-45(37-42)43-27-14-16-34-51(43)64-52)48-31-17-30-47-53(48)44-28-13-15-29-46(44)55(47,38-19-5-1-6-20-38)39-21-7-2-8-22-39/h1-37H.
What are the key properties of [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
[2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 890.98 g/mol, XLogP of 15.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[dibenzofuran-2-yl-(9,9-diphenylfluoren-4-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).