About tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane
tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane (PubChem CID 159202689) has the molecular formula C75H125N11
and a molecular weight of 1180.90 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane.
Molecular Properties
| Compound Name | tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane |
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| PubChem CID | 159202689 |
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| Molecular Formula | C75H125N11 |
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| Molecular Weight | 1180.90 g/mol |
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| Exact Mass | 1180.01 |
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| IUPAC Name | tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane |
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| SMILES | C.C.C.C.C.C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncccn1 |
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| InChI | InChI=1S/C10H14.3C9H13N.4C8H12N2.6CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;2*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;2*1-8(2,3)7-9-5-4-6-10-7;;;;;;/h4-8H,1-3H3;3*4-7H,1-3H3;4*4-6H,1-3H3;6*1H4 |
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| InChIKey | KPMJVHJDKZHZGA-UHFFFAOYSA-N |
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| XLogP | 21.03 |
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| TPSA | 141.79 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 | 86 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1180.90 |
| LogP ≤ 5 | 21.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane?
The IUPAC name of tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane (CID 159202689) is tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane.
What is the SMILES notation for tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane?
The canonical SMILES for tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane is C.C.C.C.C.C.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncccn1.
What is the InChIKey of tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane?
The InChIKey is KPMJVHJDKZHZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3C9H13N.4C8H12N2.6CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;2*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;2*1-8(2,3)7-9-5-4-6-10-7;;;;;;/h4-8H,1-3H3;3*4-7H,1-3H3;4*4-6H,1-3H3;6*1H4.
What are the key properties of tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane?
tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane has a molecular weight of 1180.90 g/mol, XLogP of 21.03, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butylpyrazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;bis(2-tert-butylpyrimidine);5-tert-butylpyrimidine;methane is sourced from PubChem (CID 159202689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).