About 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline
5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline (PubChem CID 153389502) has the molecular formula C17H18BrF3IN4OPd2-
and a molecular weight of 771.00 g/mol. Its IUPAC name is 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline.
Molecular Properties
| Compound Name | 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline |
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| PubChem CID | 153389502 |
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| Molecular Formula | C17H18BrF3IN4OPd2- |
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| Molecular Weight | 771.00 g/mol |
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| Exact Mass | 768.77 |
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| IUPAC Name | 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline |
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| SMILES | C[CH-]C.Nc1ccc(C(F)(F)F)cc1.O=INc1c[nH]c2ccc(Br)nc12.[Pd].[Pd] |
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| InChI | InChI=1S/C7H5BrIN3O.C7H6F3N.C3H7.2Pd/c8-6-2-1-4-7(11-6)5(3-10-4)12-9-13;8-7(9,10)5-1-3-6(11)4-2-5;1-3-2;;/h1-3,10H,(H,12,13);1-4H,11H2;3H,1-2H3;;/q;;-1;; |
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| InChIKey | KPIXGDQYEMMNBA-UHFFFAOYSA-N |
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| XLogP | 6.48 |
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| TPSA | 83.80 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 771.00 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline (CID 153389502) is 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline is C[CH-]C.Nc1ccc(C(F)(F)F)cc1.O=INc1c[nH]c2ccc(Br)nc12.[Pd].[Pd].
What is the InChIKey of 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline?
The InChIKey is KPIXGDQYEMMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrIN3O.C7H6F3N.C3H7.2Pd/c8-6-2-1-4-7(11-6)5(3-10-4)12-9-13;8-7(9,10)5-1-3-6(11)4-2-5;1-3-2;;/h1-3,10H,(H,12,13);1-4H,11H2;3H,1-2H3;;/q;;-1;;.
What are the key properties of 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline?
5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline has a molecular weight of 771.00 g/mol, XLogP of 6.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-iodosyl-1H-pyrrolo[3,2-b]pyridin-3-amine;bis(palladium);propane;4-(trifluoromethyl)aniline is sourced from PubChem (CID 153389502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).