About bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (PubChem CID 158526238) has the molecular formula C84H159N9S2
and a molecular weight of 1359.39 g/mol. Its IUPAC name is bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.
Molecular Properties
| Compound Name | bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene |
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| PubChem CID | 158526238 |
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| Molecular Formula | C84H159N9S2 |
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| Molecular Weight | 1359.39 g/mol |
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| Exact Mass | 1358.22 |
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| IUPAC Name | bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene |
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| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1ccncn1.Cc1ccsc1C.Cc1ccsc1C.Cc1cncnc1.Cc1ncccn1 |
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| InChI | InChI=1S/C7H8.3C6H7N.2C6H8S.3C5H6N2.16C2H6/c1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;16*1-2/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;16*1-2H3 |
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| InChIKey | HMUXHFMUPXVJML-UHFFFAOYSA-N |
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| XLogP | 29.67 |
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| TPSA | 116.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | |
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| Heavy Atoms | 95 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1359.39 |
| LogP ≤ 5 | 29.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The IUPAC name of bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (CID 158526238) is bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.
What is the SMILES notation for bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The canonical SMILES for bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1.Cc1ccncn1.Cc1ccsc1C.Cc1ccsc1C.Cc1cncnc1.Cc1ncccn1.
What is the InChIKey of bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The InChIKey is HMUXHFMUPXVJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.3C6H7N.2C6H8S.3C5H6N2.16C2H6/c1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;16*1-2/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;16*1-2H3.
What are the key properties of bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene has a molecular weight of 1359.39 g/mol, XLogP of 29.67, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylthiophene);ethane;2-methylpyridine;bis(3-methylpyridine);2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is sourced from PubChem (CID 158526238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).