Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole
C78H123N7O3S3 — CID 159600083
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole
SMILESCc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)n(C)c1C.Cc1oc(C)c(C)c1C.Cc1oc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc(C)c(C)c1C
InChIInChI=1S/3C9H15N.2C8H12O.2C8H12S.C7H12N2.C6H9NO.C6H9NS/c3*1-6-7(2)9(4)10(5)8(6)3;4*1-5-6(2)8(4)9-7(5)3;1-5-6(2)9(4)7(3)8-5;2*1-4-5(2)8-6(3)7-4/h3*1-5H3;5*1-4H3;2*1-3H3
InChIKeyMLJCPFMCIVTDAY-UHFFFAOYSA-N
MW1303.09 g/mol
LogP22.78
Rot. Bonds
About Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole
Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole (PubChem CID 159600083) has the molecular formula C78H123N7O3S3 and a molecular weight of 1303.09 g/mol. Its IUPAC name is tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole.
Molecular Properties
| Compound Name | Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole |
|---|---|
| PubChem CID | 159600083 |
| Molecular Formula | C78H123N7O3S3 |
| Molecular Weight | 1303.09 g/mol |
| Exact Mass | 1301.88 |
| IUPAC Name | tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole |
| SMILES | Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)n(C)c1C.Cc1oc(C)c(C)c1C.Cc1oc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc(C)c(C)c1C |
| InChI | InChI=1S/3C9H15N.2C8H12O.2C8H12S.C7H12N2.C6H9NO.C6H9NS/c3*1-6-7(2)9(4)10(5)8(6)3;4*1-5-6(2)8(4)9-7(5)3;1-5-6(2)9(4)7(3)8-5;2*1-4-5(2)8-6(3)7-4/h3*1-5H3;5*1-4H3;2*1-3H3 |
| InChIKey | MLJCPFMCIVTDAY-UHFFFAOYSA-N |
| XLogP | 22.78 |
| TPSA | 97.81 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1303.09 |
| LogP ≤ 5 | 22.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole?
The IUPAC name of Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole (CID 159600083) is tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole.
What is the SMILES notation for Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole?
The canonical SMILES for Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole is Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1c(C)c(C)n(C)c1C.Cc1nc(C)c(C)o1.Cc1nc(C)c(C)s1.Cc1nc(C)n(C)c1C.Cc1oc(C)c(C)c1C.Cc1oc(C)c(C)c1C.Cc1sc(C)c(C)c1C.Cc1sc(C)c(C)c1C.
What is the InChIKey of Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole?
The InChIKey is MLJCPFMCIVTDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15N.2C8H12O.2C8H12S.C7H12N2.C6H9NO.C6H9NS/c3*1-6-7(2)9(4)10(5)8(6)3;4*1-5-6(2)8(4)9-7(5)3;1-5-6(2)9(4)7(3)8-5;2*1-4-5(2)8-6(3)7-4/h3*1-5H3;5*1-4H3;2*1-3H3.
What are the key properties of Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole?
Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole has a molecular weight of 1303.09 g/mol, XLogP of 22.78, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Tris(1,2,3,4,5-pentamethylpyrrole);bis(2,3,4,5-tetramethylfuran);1,2,4,5-tetramethylimidazole;bis(2,3,4,5-tetramethylthiophene);2,4,5-trimethyl-1,3-oxazole;2,4,5-trimethyl-1,3-thiazole is sourced from PubChem (CID 159600083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159600083 — identifiers, structure, computed properties (public domain)
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