Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole
C152H229N27S3 — CID 157055529
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole
SMILESCC(C)(C)N1CCCCC1.CC(C)(C)c1ccc2c(c1)N=NC2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccn2cnnc2c1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncs1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CC(C)n1cccc1
InChIInChI=1S/C11H14N2.C11H13NS.C10H13N3.C10H14.2C9H13N.C9H19N.C9H13N.4C8H12N2.3C7H12N2.2C7H11NS.C7H11N/c1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)8-4-5-13-7-11-12-9(13)6-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2)8-5-3-4-6-8/h4-6H,7H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-8H2,1-3H3;4-7H,1-3H3;4*4-6H,1-3H3;3*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;3-7H,1-2H3
InChIKeyAASCPPIHVXPOJJ-UHFFFAOYSA-N
MW2530.89 g/mol
LogP40.76
Rot. Bonds1
About Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole
Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole (PubChem CID 157055529) has the molecular formula C152H229N27S3 and a molecular weight of 2530.89 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole.
Molecular Properties
| Compound Name | Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole |
|---|---|
| PubChem CID | 157055529 |
| Molecular Formula | C152H229N27S3 |
| Molecular Weight | 2530.89 g/mol |
| Exact Mass | 2528.79 |
| IUPAC Name | tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole |
| SMILES | CC(C)(C)N1CCCCC1.CC(C)(C)c1ccc2c(c1)N=NC2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccn2cnnc2c1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncs1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CC(C)n1cccc1 |
| InChI | InChI=1S/C11H14N2.C11H13NS.C10H13N3.C10H14.2C9H13N.C9H19N.C9H13N.4C8H12N2.3C7H12N2.2C7H11NS.C7H11N/c1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)8-4-5-13-7-11-12-9(13)6-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2)8-5-3-4-6-8/h4-6H,7H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-8H2,1-3H3;4-7H,1-3H3;4*4-6H,1-3H3;3*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;3-7H,1-2H3 |
| InChIKey | AASCPPIHVXPOJJ-UHFFFAOYSA-N |
| XLogP | 40.76 |
| TPSA | 329.58 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 182 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2530.89 |
| LogP ≤ 5 | 40.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole?
The IUPAC name of Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole (CID 157055529) is tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole.
What is the SMILES notation for Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole?
The canonical SMILES for Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole is CC(C)(C)N1CCCCC1.CC(C)(C)c1ccc2c(c1)N=NC2.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1ccn2cnnc2c1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1cncs1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CC(C)n1cccc1.
What is the InChIKey of Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole?
The InChIKey is AASCPPIHVXPOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.C11H13NS.C10H13N3.C10H14.2C9H13N.C9H19N.C9H13N.4C8H12N2.3C7H12N2.2C7H11NS.C7H11N/c1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)8-4-5-13-7-11-12-9(13)6-8;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-7(2)8-5-3-4-6-8/h4-6H,7H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;2*4-7H,1-3H3;4-8H2,1-3H3;4-7H,1-3H3;4*4-6H,1-3H3;3*4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;3-7H,1-2H3.
What are the key properties of Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole?
Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole has a molecular weight of 2530.89 g/mol, XLogP of 40.76, 1 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1H-imidazole;5-tert-butyl-1H-imidazole;6-tert-butyl-3H-indazole;1-tert-butylpiperidine;2-tert-butylpyrazine;5-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;7-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;1-propan-2-ylpyrrole is sourced from PubChem (CID 157055529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157055529 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.