About 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene (PubChem CID 11017176) has the molecular formula C38H40S2
and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene.
Molecular Properties
| Compound Name | 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene |
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| PubChem CID | 11017176 |
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| Molecular Formula | C38H40S2 |
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| Molecular Weight | 560.87 g/mol |
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| Exact Mass | 560.26 |
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| IUPAC Name | 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene |
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| SMILES | CC(C)(C)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccc(SC(C)(C)C)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C38H40S2/c1-37(2,3)39-35-25-21-33(22-26-35)19-17-31-13-9-29(10-14-31)7-8-30-11-15-32(16-12-30)18-20-34-23-27-36(28-24-34)40-38(4,5)6/h7-28H,1-6H3/b8-7+,19-17+,20-18+ |
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| InChIKey | RNPHHTVGBCZXFF-FVIYMMSVSA-N |
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| XLogP | 11.98 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.87 |
| LogP ≤ 5 | 11.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene (CID 11017176) is 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene is CC(C)(C)Sc1ccc(/C=C/c2ccc(/C=C/c3ccc(/C=C/c4ccc(SC(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The InChIKey is RNPHHTVGBCZXFF-FVIYMMSVSA-N. The full InChI is InChI=1S/C38H40S2/c1-37(2,3)39-35-25-21-33(22-26-35)19-17-31-13-9-29(10-14-31)7-8-30-11-15-32(16-12-30)18-20-34-23-27-36(28-24-34)40-38(4,5)6/h7-28H,1-6H3/b8-7+,19-17+,20-18+.
What are the key properties of 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene has a molecular weight of 560.87 g/mol, XLogP of 11.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-tert-butylsulfanylphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 11017176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).