About 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene
9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene (PubChem CID 130285582) has the molecular formula C38H32O3S
and a molecular weight of 568.74 g/mol. Its IUPAC name is 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene.
Molecular Properties
| Compound Name | 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene |
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| PubChem CID | 130285582 |
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| Molecular Formula | C38H32O3S |
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| Molecular Weight | 568.74 g/mol |
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| Exact Mass | 568.21 |
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| IUPAC Name | 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene |
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| SMILES | C=COc1ccc2cc(C3(C4C=Cc5cc(OCCOSC)ccc5C4)c4ccccc4-c4ccccc43)ccc2c1 |
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| InChI | InChI=1S/C38H32O3S/c1-3-39-32-18-14-26-22-30(16-12-28(26)24-32)38(36-10-6-4-8-34(36)35-9-5-7-11-37(35)38)31-17-13-29-25-33(19-15-27(29)23-31)40-20-21-41-42-2/h3-19,22,24-25,31H,1,20-21,23H2,2H3 |
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| InChIKey | CCIIVLRKWDOYIF-UHFFFAOYSA-N |
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| XLogP | 9.24 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.74 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene?
The IUPAC name of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene (CID 130285582) is 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene.
What is the SMILES notation for 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene?
The canonical SMILES for 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene is C=COc1ccc2cc(C3(C4C=Cc5cc(OCCOSC)ccc5C4)c4ccccc4-c4ccccc43)ccc2c1.
What is the InChIKey of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene?
The InChIKey is CCIIVLRKWDOYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O3S/c1-3-39-32-18-14-26-22-30(16-12-28(26)24-32)38(36-10-6-4-8-34(36)35-9-5-7-11-37(35)38)31-17-13-29-25-33(19-15-27(29)23-31)40-20-21-41-42-2/h3-19,22,24-25,31H,1,20-21,23H2,2H3.
What are the key properties of 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene?
9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene has a molecular weight of 568.74 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-ethenoxynaphthalen-2-yl)-9-[6-(2-methylsulfanyloxyethoxy)-1,2-dihydronaphthalen-2-yl]fluorene is sourced from PubChem (CID 130285582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).