About 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine)
4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156345) has the molecular formula C47H37ClIrN5
and a molecular weight of 899.52 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine).
Molecular Properties
| Compound Name | 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) |
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| PubChem CID | 59156345 |
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| Molecular Formula | C47H37ClIrN5 |
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| Molecular Weight | 899.52 g/mol |
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| Exact Mass | 899.24 |
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| IUPAC Name | 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) |
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| SMILES | CC(C)(C)c1ccc(-c2cc(Cl)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/C25H21ClN3.2C11H8N.Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(26)29-24(28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,9-16H,1-3H3;2*1-6,8-9H;/q3*-1;+3 |
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| InChIKey | HPZMDHDWSHIKOP-UHFFFAOYSA-N |
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| XLogP | 11.72 |
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| TPSA | 64.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 899.52 |
| LogP ≤ 5 | 11.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine)?
The IUPAC name of 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) (CID 59156345) is 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine).
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine)?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) is CC(C)(C)c1ccc(-c2cc(Cl)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine)?
The InChIKey is HPZMDHDWSHIKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN3.2C11H8N.Ir/c1-25(2,3)20-12-9-18(10-13-20)22-15-23(26)29-24(28-22)19-11-14-21(27-16-19)17-7-5-4-6-8-17;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-7,9-16H,1-3H3;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine)?
4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 899.52 g/mol, XLogP of 11.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-chloro-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).