About [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane
[4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (PubChem CID 58383597) has the molecular formula C35H25F12NOS
and a molecular weight of 735.63 g/mol. Its IUPAC name is [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
Molecular Properties
| Compound Name | [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane |
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| PubChem CID | 58383597 |
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| Molecular Formula | C35H25F12NOS |
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| Molecular Weight | 735.63 g/mol |
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| Exact Mass | 735.15 |
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| IUPAC Name | [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane |
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| SMILES | CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(S(F)(F)(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1 |
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| InChI | InChI=1S/C35H25F12NOS/c1-2-3-4-5-20-6-13-33(48-19-20)22-8-12-27(30(38)15-22)35(41,42)49-24-9-11-25(29(37)18-24)21-7-10-26(28(36)14-21)23-16-31(39)34(32(40)17-23)50(43,44,45,46)47/h6-19H,2-5H2,1H3 |
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| InChIKey | ARODRTWCOHSIKC-UHFFFAOYSA-N |
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| XLogP | 13.30 |
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| TPSA | 22.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.63 |
| LogP ≤ 5 | 13.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane (CID 58383597) is [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(S(F)(F)(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.
What is the InChIKey of [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
The InChIKey is ARODRTWCOHSIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F12NOS/c1-2-3-4-5-20-6-13-33(48-19-20)22-8-12-27(30(38)15-22)35(41,42)49-24-9-11-25(29(37)18-24)21-7-10-26(28(36)14-21)23-16-31(39)34(32(40)17-23)50(43,44,45,46)47/h6-19H,2-5H2,1H3.
What are the key properties of [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane?
[4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane has a molecular weight of 735.63 g/mol, XLogP of 13.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[difluoro-[2-fluoro-4-(5-pentyl-2-pyridinyl)phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 58383597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).