About 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene
6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene (PubChem CID 155712325) has the molecular formula C33H38O3S2
and a molecular weight of 546.80 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene.
Molecular Properties
| Compound Name | 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene |
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| PubChem CID | 155712325 |
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| Molecular Formula | C33H38O3S2 |
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| Molecular Weight | 546.80 g/mol |
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| Exact Mass | 546.23 |
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| IUPAC Name | 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene |
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| SMILES | C=C(OCCSCCOCCSCCOc1ccccc1C1=Cc2ccccc2CCC1)c1ccccc1 |
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| InChI | InChI=1S/C33H38O3S2/c1-27(28-10-3-2-4-11-28)35-20-24-37-22-18-34-19-23-38-25-21-36-33-17-8-7-16-32(33)31-15-9-14-29-12-5-6-13-30(29)26-31/h2-8,10-13,16-17,26H,1,9,14-15,18-25H2 |
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| InChIKey | SRHYIVIBTMICCG-UHFFFAOYSA-N |
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| XLogP | 8.11 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.80 |
| LogP ≤ 5 | 8.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene?
The IUPAC name of 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene (CID 155712325) is 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene.
What is the SMILES notation for 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene?
The canonical SMILES for 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene is C=C(OCCSCCOCCSCCOc1ccccc1C1=Cc2ccccc2CCC1)c1ccccc1.
What is the InChIKey of 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene?
The InChIKey is SRHYIVIBTMICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O3S2/c1-27(28-10-3-2-4-11-28)35-20-24-37-22-18-34-19-23-38-25-21-36-33-17-8-7-16-32(33)31-15-9-14-29-12-5-6-13-30(29)26-31/h2-8,10-13,16-17,26H,1,9,14-15,18-25H2.
What are the key properties of 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene?
6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene has a molecular weight of 546.80 g/mol, XLogP of 8.11, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[2-[2-(1-phenylethenoxy)ethylsulfanyl]ethoxy]ethylsulfanyl]ethoxy]phenyl]-8,9-dihydro-7H-benzo[7]annulene is sourced from PubChem (CID 155712325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).