About 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane
2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane (PubChem CID 129056198) has the molecular formula C56H47F3O2
and a molecular weight of 808.98 g/mol. Its IUPAC name is 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane.
Molecular Properties
| Compound Name | 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane |
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| PubChem CID | 129056198 |
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| Molecular Formula | C56H47F3O2 |
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| Molecular Weight | 808.98 g/mol |
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| Exact Mass | 808.35 |
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| IUPAC Name | 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane |
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| SMILES | C=CC1(CCCOCC2CO2)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21 |
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| InChI | InChI=1S/C56H47F3O2/c1-6-55(24-9-25-60-31-40-32-61-40)47-11-8-7-10-42(47)45-21-16-35(29-50(45)55)34-15-20-43-44-22-17-36(30-49(44)54(5,48(43)28-34)56(57,58)59)41-19-14-33-12-13-37-26-39(53(2,3)4)27-38-18-23-46(41)52(33)51(37)38/h6-8,10-23,26-30,40H,1,9,24-25,31-32H2,2-5H3 |
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| InChIKey | XKTBHWBJQLVSRD-UHFFFAOYSA-N |
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| XLogP | 14.71 |
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| TPSA | 21.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 808.98 |
| LogP ≤ 5 | 14.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?
The IUPAC name of 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane (CID 129056198) is 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane.
What is the SMILES notation for 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?
The canonical SMILES for 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane is C=CC1(CCCOCC2CO2)c2ccccc2-c2ccc(-c3ccc4c(c3)C(C)(C(F)(F)F)c3cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)ccc3-4)cc21.
What is the InChIKey of 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?
The InChIKey is XKTBHWBJQLVSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47F3O2/c1-6-55(24-9-25-60-31-40-32-61-40)47-11-8-7-10-42(47)45-21-16-35(29-50(45)55)34-15-20-43-44-22-17-36(30-49(44)54(5,48(43)28-34)56(57,58)59)41-19-14-33-12-13-37-26-39(53(2,3)4)27-38-18-23-46(41)52(33)51(37)38/h6-8,10-23,26-30,40H,1,9,24-25,31-32H2,2-5H3.
What are the key properties of 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane?
2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane has a molecular weight of 808.98 g/mol, XLogP of 14.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[7-(7-tert-butylpyren-1-yl)-9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-ethenylfluoren-9-yl]propoxymethyl]oxirane is sourced from PubChem (CID 129056198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).