About [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium
[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (PubChem CID 162503837) has the molecular formula C35H39S+
and a molecular weight of 491.76 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
Molecular Properties
| Compound Name | [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium |
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| PubChem CID | 162503837 |
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| Molecular Formula | C35H39S+ |
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| Molecular Weight | 491.76 g/mol |
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| Exact Mass | 491.28 |
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| IUPAC Name | [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium |
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| SMILES | c1ccc([S+](c2ccc(C3CC4CCC3C4)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1 |
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| InChI | InChI=1S/C35H39S/c1-2-5-28(6-3-1)36(29-15-11-24(12-16-29)33-20-23-9-10-26(33)19-23)30-17-13-25(14-18-30)34-21-27-22-35(34)32-8-4-7-31(27)32/h1-3,5-6,11-18,23,26-27,31-35H,4,7-10,19-22H2/q+1 |
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| InChIKey | YEPJUNXPJMWWJY-UHFFFAOYSA-N |
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| XLogP | 9.23 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.76 |
| LogP ≤ 5 | 9.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium (CID 162503837) is [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is c1ccc([S+](c2ccc(C3CC4CCC3C4)cc2)c2ccc(C3CC4CC3C3CCCC43)cc2)cc1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
The InChIKey is YEPJUNXPJMWWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39S/c1-2-5-28(6-3-1)36(29-15-11-24(12-16-29)33-20-23-9-10-26(33)19-23)30-17-13-25(14-18-30)34-21-27-22-35(34)32-8-4-7-31(27)32/h1-3,5-6,11-18,23,26-27,31-35H,4,7-10,19-22H2/q+1.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium?
[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium has a molecular weight of 491.76 g/mol, XLogP of 9.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyl)phenyl]-phenyl-[4-(8-tricyclo[5.2.1.02,6]decanyl)phenyl]sulfanium is sourced from PubChem (CID 162503837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).