Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium
C98H142N10Y-2 — CID 157078453
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium
SMILESCC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.[H]/[C-]=C/C=[C-]/C(C)(C)C.[Y]
InChIInChI=1S/10C9H13N.C8H12.Y/c2*1-9(2,3)8-4-6-10-7-5-8;4*1-9(2,3)8-5-4-6-10-7-8;4*1-9(2,3)8-6-4-5-7-10-8;1-5-6-7-8(2,3)4;/h10*4-7H,1-3H3;1,5-6H,2-4H3;/q;;;;;;;;;;-2;
InChIKeyREFLHSLEOMSHGA-UHFFFAOYSA-N
MW1549.19 g/mol
LogP26.17
Rot. Bonds1
About Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium
Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium (PubChem CID 157078453) has the molecular formula C98H142N10Y-2 and a molecular weight of 1549.19 g/mol. Its IUPAC name is tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium.
Molecular Properties
| Compound Name | Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium |
|---|---|
| PubChem CID | 157078453 |
| Molecular Formula | C98H142N10Y-2 |
| Molecular Weight | 1549.19 g/mol |
| Exact Mass | 1548.05 |
| IUPAC Name | tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium |
| SMILES | CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.[H]/[C-]=C/C=[C-]/C(C)(C)C.[Y] |
| InChI | InChI=1S/10C9H13N.C8H12.Y/c2*1-9(2,3)8-4-6-10-7-5-8;4*1-9(2,3)8-5-4-6-10-7-8;4*1-9(2,3)8-6-4-5-7-10-8;1-5-6-7-8(2,3)4;/h10*4-7H,1-3H3;1,5-6H,2-4H3;/q;;;;;;;;;;-2; |
| InChIKey | REFLHSLEOMSHGA-UHFFFAOYSA-N |
| XLogP | 26.17 |
| TPSA | 128.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 109 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1549.19 |
| LogP ≤ 5 | 26.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium?
The IUPAC name of Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium (CID 157078453) is tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium.
What is the SMILES notation for Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium?
The canonical SMILES for Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium is CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncc1.[H]/[C-]=C/C=[C-]/C(C)(C)C.[Y].
What is the InChIKey of Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium?
The InChIKey is REFLHSLEOMSHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/10C9H13N.C8H12.Y/c2*1-9(2,3)8-4-6-10-7-5-8;4*1-9(2,3)8-5-4-6-10-7-8;4*1-9(2,3)8-6-4-5-7-10-8;1-5-6-7-8(2,3)4;/h10*4-7H,1-3H3;1,5-6H,2-4H3;/q;;;;;;;;;;-2;.
What are the key properties of Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium?
Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium has a molecular weight of 1549.19 g/mol, XLogP of 26.17, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tetrakis(2-tert-butylpyridine);tetrakis(3-tert-butylpyridine);bis(4-tert-butylpyridine);5,5-dimethylhexa-1,3-diene;yttrium is sourced from PubChem (CID 157078453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157078453 — identifiers, structure, computed properties (public domain)
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