About [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate
[6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 58876104) has the molecular formula C44H27F3N2O3S
and a molecular weight of 720.77 g/mol. Its IUPAC name is [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 58876104 |
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| Molecular Formula | C44H27F3N2O3S |
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| Molecular Weight | 720.77 g/mol |
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| Exact Mass | 720.17 |
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| IUPAC Name | [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate |
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| SMILES | O=S(=O)(Oc1ccc2cc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c4ccccc34)ccc2c1)C(F)(F)F |
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| InChI | InChI=1S/C44H27F3N2O3S/c45-44(46,47)53(50,51)52-34-24-23-28-25-31(22-21-29(28)27-34)42-37-17-6-4-15-35(37)41(36-16-5-7-18-38(36)42)30-11-10-12-32(26-30)43-48-39-19-8-9-20-40(39)49(43)33-13-2-1-3-14-33/h1-27H |
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| InChIKey | FETRMWRAFNBTDP-UHFFFAOYSA-N |
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| XLogP | 11.71 |
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| TPSA | 61.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 720.77 |
| LogP ≤ 5 | 11.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 58876104) is [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3c4ccccc4c(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c4ccccc34)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is FETRMWRAFNBTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F3N2O3S/c45-44(46,47)53(50,51)52-34-24-23-28-25-31(22-21-29(28)27-34)42-37-17-6-4-15-35(37)41(36-16-5-7-18-38(36)42)30-11-10-12-32(26-30)43-48-39-19-8-9-20-40(39)49(43)33-13-2-1-3-14-33/h1-27H.
What are the key properties of [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 720.77 g/mol, XLogP of 11.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[10-[3-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58876104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).