About bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane
bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane (PubChem CID 102139960) has the molecular formula C15H16BrI
and a molecular weight of 403.10 g/mol. Its IUPAC name is bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane.
Molecular Properties
| Compound Name | bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane |
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| PubChem CID | 102139960 |
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| Molecular Formula | C15H16BrI |
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| Molecular Weight | 403.10 g/mol |
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| Exact Mass | 401.95 |
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| IUPAC Name | bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane |
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| SMILES | Cc1cc(C)c(I(Br)c2ccccc2)c(C)c1 |
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| InChI | InChI=1S/C15H16BrI/c1-11-9-12(2)15(13(3)10-11)17(16)14-7-5-4-6-8-14/h4-10H,1-3H3 |
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| InChIKey | WOTRFWAXOSKWLD-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 17 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 403.10 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane?
The IUPAC name of bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane (CID 102139960) is bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane.
What is the SMILES notation for bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane?
The canonical SMILES for bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane is Cc1cc(C)c(I(Br)c2ccccc2)c(C)c1.
What is the InChIKey of bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane?
The InChIKey is WOTRFWAXOSKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrI/c1-11-9-12(2)15(13(3)10-11)17(16)14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane?
bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane has a molecular weight of 403.10 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-phenyl-(2,4,6-trimethylphenyl)-λ3-iodane is sourced from PubChem (CID 102139960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).