About tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane
tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane (PubChem CID 164964212) has the molecular formula C53H93N7
and a molecular weight of 828.38 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane.
Molecular Properties
| Compound Name | tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane |
|---|
| PubChem CID | 164964212 |
|---|
| Molecular Formula | C53H93N7 |
|---|
| Molecular Weight | 828.38 g/mol |
|---|
| Exact Mass | 827.75 |
|---|
| IUPAC Name | tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane |
|---|
| SMILES | CC.CC.CC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1 |
|---|
| InChI | InChI=1S/C10H14.C9H13N.3C8H12N2.5C2H6/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;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;5*1-2/h4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;5*1-2H3 |
|---|
| InChIKey | CGFMXSOWVJSQCD-UHFFFAOYSA-N |
|---|
| XLogP | 15.82 |
|---|
| TPSA | 90.23 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 60 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 828.38 |
| LogP ≤ 5 | 15.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane?
The IUPAC name of tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane (CID 164964212) is tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane.
What is the SMILES notation for tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane?
The canonical SMILES for tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane is CC.CC.CC.CC.CC.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnn1.CC(C)(C)c1cnccn1.CC(C)(C)c1ncccn1.
What is the InChIKey of tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane?
The InChIKey is CGFMXSOWVJSQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H13N.3C8H12N2.5C2H6/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;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;5*1-2/h4-8H,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;5*1-2H3.
What are the key properties of tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane?
tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane has a molecular weight of 828.38 g/mol, XLogP of 15.82, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylpyrazine;3-tert-butylpyridazine;2-tert-butylpyridine;2-tert-butylpyrimidine;ethane is sourced from PubChem (CID 164964212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).