About (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
(4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium (PubChem CID 169283610) has the molecular formula C37H42I3O4+
and a molecular weight of 931.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium.
Molecular Properties
| Compound Name | (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium |
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| PubChem CID | 169283610 |
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| Molecular Formula | C37H42I3O4+ |
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| Molecular Weight | 931.45 g/mol |
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| Exact Mass | 931.02 |
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| IUPAC Name | (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium |
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| SMILES | Cc1cc(OCc2cc(I)cc(I)c2OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)ccc1[I+]c1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C37H42I3O4/c1-22-12-31(10-11-33(22)40-30-8-6-26(7-9-30)36(2,3)4)42-20-25-18-29(38)19-32(39)35(25)43-21-34(41)44-37(5)27-14-23-13-24(16-27)17-28(37)15-23/h6-12,18-19,23-24,27-28H,13-17,20-21H2,1-5H3/q+1 |
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| InChIKey | XJOKLKPQXQOHCH-UHFFFAOYSA-N |
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| XLogP | 6.35 |
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| TPSA | 44.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 931.45 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?
The IUPAC name of (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium (CID 169283610) is (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium.
What is the SMILES notation for (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?
The canonical SMILES for (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium is Cc1cc(OCc2cc(I)cc(I)c2OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)ccc1[I+]c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?
The InChIKey is XJOKLKPQXQOHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42I3O4/c1-22-12-31(10-11-33(22)40-30-8-6-26(7-9-30)36(2,3)4)42-20-25-18-29(38)19-32(39)35(25)43-21-34(41)44-37(5)27-14-23-13-24(16-27)17-28(37)15-23/h6-12,18-19,23-24,27-28H,13-17,20-21H2,1-5H3/q+1.
What are the key properties of (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?
(4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium has a molecular weight of 931.45 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-[[3,5-diiodo-2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium is sourced from PubChem (CID 169283610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).