About bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+)
bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) (PubChem CID 158353135) has the molecular formula C68H102N6RuS3+2
and a molecular weight of 1200.88 g/mol. Its IUPAC name is bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+).
Molecular Properties
| Compound Name | bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) |
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| PubChem CID | 158353135 |
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| Molecular Formula | C68H102N6RuS3+2 |
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| Molecular Weight | 1200.88 g/mol |
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| Exact Mass | 1200.64 |
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| IUPAC Name | bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) |
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| SMILES | CC.CCCCCCCCCCSCc1ccnc(-c2cc(C)ccn2)c1.CCCCCCCCCCSCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(CCCCCCCCCCCS)ccn2)c1.[Ru+2] |
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| InChI | InChI=1S/3C22H32N2S.C2H6.Ru/c1-19-12-14-23-21(17-19)22-18-20(13-15-24-22)11-9-7-5-3-2-4-6-8-10-16-25;2*1-3-4-5-6-7-8-9-10-15-25-18-20-12-14-24-22(17-20)21-16-19(2)11-13-23-21;1-2;/h12-15,17-18,25H,2-11,16H2,1H3;2*11-14,16-17H,3-10,15,18H2,1-2H3;1-2H3;/q;;;;+2 |
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| InChIKey | GSOGSPAHGOFSDK-UHFFFAOYSA-N |
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| XLogP | 21.11 |
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| TPSA | 77.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 36 |
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| Heavy Atoms | 78 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1200.88 |
| LogP ≤ 5 | 21.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+)?
The IUPAC name of bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) (CID 158353135) is bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+).
What is the SMILES notation for bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+)?
The canonical SMILES for bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) is CC.CCCCCCCCCCSCc1ccnc(-c2cc(C)ccn2)c1.CCCCCCCCCCSCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(CCCCCCCCCCCS)ccn2)c1.[Ru+2].
What is the InChIKey of bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+)?
The InChIKey is GSOGSPAHGOFSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H32N2S.C2H6.Ru/c1-19-12-14-23-21(17-19)22-18-20(13-15-24-22)11-9-7-5-3-2-4-6-8-10-16-25;2*1-3-4-5-6-7-8-9-10-15-25-18-20-12-14-24-22(17-20)21-16-19(2)11-13-23-21;1-2;/h12-15,17-18,25H,2-11,16H2,1H3;2*11-14,16-17H,3-10,15,18H2,1-2H3;1-2H3;/q;;;;+2.
What are the key properties of bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+)?
bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) has a molecular weight of 1200.88 g/mol, XLogP of 21.11, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+) is sourced from PubChem (CID 158353135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).