About 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione
1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione (PubChem CID 59690947) has the molecular formula C44H27F3O5S
and a molecular weight of 724.76 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione.
Molecular Properties
| Compound Name | 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione |
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| PubChem CID | 59690947 |
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| Molecular Formula | C44H27F3O5S |
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| Molecular Weight | 724.76 g/mol |
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| Exact Mass | 724.15 |
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| IUPAC Name | 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione |
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| SMILES | Cc1ccc(Sc2cccc3c2C(=O)c2cccc(Oc4ccc(-c5ccc(-c6ccc(-c7ccc(OC(F)(F)F)cc7)o6)cc5)cc4)c2C3=O)cc1 |
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| InChI | InChI=1S/C44H27F3O5S/c1-26-8-22-33(23-9-26)53-39-7-3-5-35-41(39)43(49)34-4-2-6-38(40(34)42(35)48)50-31-18-14-28(15-19-31)27-10-12-29(13-11-27)36-24-25-37(51-36)30-16-20-32(21-17-30)52-44(45,46)47/h2-25H,1H3 |
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| InChIKey | RDCNUWKQMONLLZ-UHFFFAOYSA-N |
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| XLogP | 12.21 |
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| TPSA | 65.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 724.76 |
| LogP ≤ 5 | 12.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione?
The IUPAC name of 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione (CID 59690947) is 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione.
What is the SMILES notation for 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione?
The canonical SMILES for 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione is Cc1ccc(Sc2cccc3c2C(=O)c2cccc(Oc4ccc(-c5ccc(-c6ccc(-c7ccc(OC(F)(F)F)cc7)o6)cc5)cc4)c2C3=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione?
The InChIKey is RDCNUWKQMONLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27F3O5S/c1-26-8-22-33(23-9-26)53-39-7-3-5-35-41(39)43(49)34-4-2-6-38(40(34)42(35)48)50-31-18-14-28(15-19-31)27-10-12-29(13-11-27)36-24-25-37(51-36)30-16-20-32(21-17-30)52-44(45,46)47/h2-25H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione?
1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione has a molecular weight of 724.76 g/mol, XLogP of 12.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfanyl-5-[4-[4-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]phenyl]phenoxy]anthracene-9,10-dione is sourced from PubChem (CID 59690947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).