About 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde
4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 87824138) has the molecular formula C46H30F2O5S
and a molecular weight of 732.80 g/mol. Its IUPAC name is 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde.
Molecular Properties
| Compound Name | 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde |
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| PubChem CID | 87824138 |
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| Molecular Formula | C46H30F2O5S |
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| Molecular Weight | 732.80 g/mol |
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| Exact Mass | 732.18 |
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| IUPAC Name | 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde |
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| SMILES | O=CC1=CCC(F)(c2ccc(C(=O)c3ccc(Sc4cccc(Oc5ccc(C(=O)c6ccc(C(=O)c7ccc(F)cc7)cc6)cc5)c4)cc3)cc2)C=C1 |
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| InChI | InChI=1S/C46H30F2O5S/c47-38-18-10-34(11-19-38)43(50)31-4-6-32(7-5-31)44(51)35-12-20-39(21-13-35)53-40-2-1-3-42(28-40)54-41-22-14-36(15-23-41)45(52)33-8-16-37(17-9-33)46(48)26-24-30(29-49)25-27-46/h1-26,28-29H,27H2 |
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| InChIKey | NXSKVDWRKHOYJB-UHFFFAOYSA-N |
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| XLogP | 10.71 |
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| TPSA | 77.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 732.80 |
| LogP ≤ 5 | 10.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde (CID 87824138) is 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde is O=CC1=CCC(F)(c2ccc(C(=O)c3ccc(Sc4cccc(Oc5ccc(C(=O)c6ccc(C(=O)c7ccc(F)cc7)cc6)cc5)c4)cc3)cc2)C=C1.
What is the InChIKey of 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is NXSKVDWRKHOYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30F2O5S/c47-38-18-10-34(11-19-38)43(50)31-4-6-32(7-5-31)44(51)35-12-20-39(21-13-35)53-40-2-1-3-42(28-40)54-41-22-14-36(15-23-41)45(52)33-8-16-37(17-9-33)46(48)26-24-30(29-49)25-27-46/h1-26,28-29H,27H2.
What are the key properties of 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde?
4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 732.80 g/mol, XLogP of 10.71, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[4-[4-[3-[4-[4-(4-fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylbenzoyl]phenyl]cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 87824138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).