About tris(1-(4-hexylphenyl)isoquinoline);iridium(3+)
tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) (PubChem CID 101136485) has the molecular formula C63H69IrN3+3
and a molecular weight of 1060.48 g/mol. Its IUPAC name is tris(1-(4-hexylphenyl)isoquinoline);iridium(3+).
Molecular Properties
| Compound Name | tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) |
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| PubChem CID | 101136485 |
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| Molecular Formula | C63H69IrN3+3 |
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| Molecular Weight | 1060.48 g/mol |
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| Exact Mass | 1060.51 |
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| IUPAC Name | tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) |
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| SMILES | CCCCCCc1ccc(-c2nccc3ccccc23)cc1.CCCCCCc1ccc(-c2nccc3ccccc23)cc1.CCCCCCc1ccc(-c2nccc3ccccc23)cc1.[Ir+3] |
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| InChI | InChI=1S/3C21H23N.Ir/c3*1-2-3-4-5-8-17-11-13-19(14-12-17)21-20-10-7-6-9-18(20)15-16-22-21;/h3*6-7,9-16H,2-5,8H2,1H3;/q;;;+3 |
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| InChIKey | LDQKTTFIGYWRIM-UHFFFAOYSA-N |
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| XLogP | 18.07 |
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| TPSA | 38.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1060.48 |
| LogP ≤ 5 | 18.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tris(1-(4-hexylphenyl)isoquinoline);iridium(3+)?
The IUPAC name of tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) (CID 101136485) is tris(1-(4-hexylphenyl)isoquinoline);iridium(3+).
What is the SMILES notation for tris(1-(4-hexylphenyl)isoquinoline);iridium(3+)?
The canonical SMILES for tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) is CCCCCCc1ccc(-c2nccc3ccccc23)cc1.CCCCCCc1ccc(-c2nccc3ccccc23)cc1.CCCCCCc1ccc(-c2nccc3ccccc23)cc1.[Ir+3].
What is the InChIKey of tris(1-(4-hexylphenyl)isoquinoline);iridium(3+)?
The InChIKey is LDQKTTFIGYWRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H23N.Ir/c3*1-2-3-4-5-8-17-11-13-19(14-12-17)21-20-10-7-6-9-18(20)15-16-22-21;/h3*6-7,9-16H,2-5,8H2,1H3;/q;;;+3.
What are the key properties of tris(1-(4-hexylphenyl)isoquinoline);iridium(3+)?
tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) has a molecular weight of 1060.48 g/mol, XLogP of 18.07, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-hexylphenyl)isoquinoline);iridium(3+) is sourced from PubChem (CID 101136485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).