About bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate (PubChem CID 159873430) has the molecular formula C43H43F3I2O6S2
and a molecular weight of 1030.75 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate |
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| PubChem CID | 159873430 |
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| Molecular Formula | C43H43F3I2O6S2 |
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| Molecular Weight | 1030.75 g/mol |
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| Exact Mass | 1030.05 |
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| IUPAC Name | bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate |
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| SMILES | CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([I+]c2ccccc2)cc1 |
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| InChI | InChI=1S/C20H26I.C12H10I.C10H8O3S.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2-1(3,4)8(5,6)7/h7-14H,1-6H3;1-10H;1-7H,(H,11,12,13);(H,5,6,7)/q2*+1;;/p-2 |
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| InChIKey | NSPFWYJLIMNJGI-UHFFFAOYSA-L |
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| XLogP | 4.02 |
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| TPSA | 114.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 1030.75 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate (CID 159873430) is bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])c1cccc2ccccc12.c1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
The InChIKey is NSPFWYJLIMNJGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26I.C12H10I.C10H8O3S.CHF3O3S/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;2-1(3,4)8(5,6)7/h7-14H,1-6H3;1-10H;1-7H,(H,11,12,13);(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate?
bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate has a molecular weight of 1030.75 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;diphenyliodanium;naphthalene-1-sulfonate;trifluoromethanesulfonate is sourced from PubChem (CID 159873430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).