Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
C174H197N25S — CID 157062614
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
SMILESCC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)C=NC2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1ccc2cncnc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2ncncc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1ncc2ccccc2n1
InChIInChI=1S/5C12H13N.3C11H12N2.C11H13N.6C10H12N2.C10H11NS/c1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)9-3-4-11-10(5-9)6-12-7-13-11;1-8(2)9-3-4-10-6-12-7-13-11(10)5-9;1-8(2)11-12-7-9-5-3-4-6-10(9)13-11;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-7(2)8-3-4-10-9(5-8)6-11-12-10;3*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-3-4-10-9(5-8)11-6-12-10/h5*3-9H,1-2H3;3*3-8H,1-2H3;3-5,7-8H,6H2,1-2H3;6*3-7H,1-2H3,(H,11,12);3-7H,1-2H3
InChIKeyABMRLSWDVAKKFF-UHFFFAOYSA-N
MW2670.73 g/mol
LogP47.33
Rot. Bonds16
About Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline (PubChem CID 157062614) has the molecular formula C174H197N25S and a molecular weight of 2670.73 g/mol. Its IUPAC name is tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline.
Molecular Properties
| Compound Name | Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline |
|---|---|
| PubChem CID | 157062614 |
| Molecular Formula | C174H197N25S |
| Molecular Weight | 2670.73 g/mol |
| Exact Mass | 2668.59 |
| IUPAC Name | tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline |
| SMILES | CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)C=NC2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1ccc2cncnc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2ncncc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1ncc2ccccc2n1 |
| InChI | InChI=1S/5C12H13N.3C11H12N2.C11H13N.6C10H12N2.C10H11NS/c1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)9-3-4-11-10(5-9)6-12-7-13-11;1-8(2)9-3-4-10-6-12-7-13-11(10)5-9;1-8(2)11-12-7-9-5-3-4-6-10(9)13-11;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-7(2)8-3-4-10-9(5-8)6-11-12-10;3*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-3-4-10-9(5-8)11-6-12-10/h5*3-9H,1-2H3;3*3-8H,1-2H3;3-5,7-8H,6H2,1-2H3;6*3-7H,1-2H3,(H,11,12);3-7H,1-2H3 |
| InChIKey | ABMRLSWDVAKKFF-UHFFFAOYSA-N |
| XLogP | 47.33 |
| TPSA | 339.12 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 200 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2670.73 |
| LogP ≤ 5 | 47.33 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline?
The IUPAC name of Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline (CID 157062614) is tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline.
What is the SMILES notation for Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline?
The canonical SMILES for Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline is CC(C)c1ccc2[nH]ncc2c1.CC(C)c1ccc2c(c1)C=NC2.CC(C)c1ccc2ccccc2n1.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1ccc2cncnc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncccc2c1.CC(C)c1ccc2ncncc2c1.CC(C)c1ccc2scnc2c1.CC(C)c1ncc2ccccc2n1.
What is the InChIKey of Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline?
The InChIKey is ABMRLSWDVAKKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/5C12H13N.3C11H12N2.C11H13N.6C10H12N2.C10H11NS/c1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-9(2)11-8-7-10-5-3-4-6-12(10)13-11;1-8(2)9-3-4-11-10(5-9)6-12-7-13-11;1-8(2)9-3-4-10-6-12-7-13-11(10)5-9;1-8(2)11-12-7-9-5-3-4-6-10(9)13-11;1-8(2)9-3-4-10-6-12-7-11(10)5-9;1-7(2)8-3-4-10-9(5-8)6-11-12-10;3*1-7(2)8-3-4-9-10(5-8)12-6-11-9;2*1-7(2)8-3-4-9-6-11-12-10(9)5-8;1-7(2)8-3-4-10-9(5-8)11-6-12-10/h5*3-9H,1-2H3;3*3-8H,1-2H3;3-5,7-8H,6H2,1-2H3;6*3-7H,1-2H3,(H,11,12);3-7H,1-2H3.
What are the key properties of Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline?
Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline has a molecular weight of 2670.73 g/mol, XLogP of 47.33, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for Tris(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-indazole;bis(6-propan-2-yl-1H-indazole);5-propan-2-yl-1H-isoindole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;6-propan-2-ylquinazoline;7-propan-2-ylquinazoline;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline is sourced from PubChem (CID 157062614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157062614 — identifiers, structure, computed properties (public domain)
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