About 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene
9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene (PubChem CID 126501911) has the molecular formula C62H74F2O
and a molecular weight of 873.27 g/mol. Its IUPAC name is 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene.
Molecular Properties
| Compound Name | 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene |
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| PubChem CID | 126501911 |
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| Molecular Formula | C62H74F2O |
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| Molecular Weight | 873.27 g/mol |
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| Exact Mass | 872.57 |
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| IUPAC Name | 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene |
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| SMILES | CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CC(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(C)cc6)cc5)ccc3-4)cc2)cc1 |
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| InChI | InChI=1S/C62H74F2O/c1-5-8-11-14-16-18-41-61(46-62(63,64)42-19-13-10-7-3)59-44-54(52-29-25-49(26-30-52)48-23-21-47(4)22-24-48)35-39-57(59)58-40-36-55(45-60(58)61)53-31-27-50(28-32-53)51-33-37-56(38-34-51)65-43-20-17-15-12-9-6-2/h21-40,44-45H,5-20,41-43,46H2,1-4H3 |
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| InChIKey | VNHSIFJOFZVZSO-UHFFFAOYSA-N |
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| XLogP | 19.42 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 873.27 |
| LogP ≤ 5 | 19.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene?
The IUPAC name of 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene (CID 126501911) is 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene.
What is the SMILES notation for 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene?
The canonical SMILES for 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene is CCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCCCCCCC)(CC(F)(F)CCCCCC)c3cc(-c5ccc(-c6ccc(C)cc6)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene?
The InChIKey is VNHSIFJOFZVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74F2O/c1-5-8-11-14-16-18-41-61(46-62(63,64)42-19-13-10-7-3)59-44-54(52-29-25-49(26-30-52)48-23-21-47(4)22-24-48)35-39-57(59)58-40-36-55(45-60(58)61)53-31-27-50(28-32-53)51-33-37-56(38-34-51)65-43-20-17-15-12-9-6-2/h21-40,44-45H,5-20,41-43,46H2,1-4H3.
What are the key properties of 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene?
9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene has a molecular weight of 873.27 g/mol, XLogP of 19.42, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluorooctyl)-2-[4-(4-methylphenyl)phenyl]-7-[4-(4-octoxyphenyl)phenyl]-9-octylfluorene is sourced from PubChem (CID 126501911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).