About [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310375) has the molecular formula C43H24F3NO3S4
and a molecular weight of 787.93 g/mol. Its IUPAC name is [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 142310375 |
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| Molecular Formula | C43H24F3NO3S4 |
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| Molecular Weight | 787.93 g/mol |
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| Exact Mass | 787.06 |
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| IUPAC Name | [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate |
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| SMILES | O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F |
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| InChI | InChI=1S/C43H24F3NO3S4/c44-43(45,46)54(48,49)50-29-23-35-34-21-26(25-14-18-39-33(20-25)31-11-5-7-13-38(31)51-39)15-19-40(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-37(30)52-41(32)22-28/h1-24H |
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| InChIKey | ULSXAVBDASRTJI-UHFFFAOYSA-N |
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| XLogP | 14.16 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 787.93 |
| LogP ≤ 5 | 14.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310375) is [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is ULSXAVBDASRTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO3S4/c44-43(45,46)54(48,49)50-29-23-35-34-21-26(25-14-18-39-33(20-25)31-11-5-7-13-38(31)51-39)15-19-40(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-37(30)52-41(32)22-28/h1-24H.
What are the key properties of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 787.93 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).