Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)

C₁₈H₁₅F₆IN₂O₆S₂ — CID 10941368

About Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)

Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) (PubChem CID 10941368) has the molecular formula C₁₈H₁₅F₆IN₂O₆S₂ and a molecular weight of 660.35 g/mol. Its IUPAC name is phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)
• PubChem CID: 10941368
• Molecular Formula: C₁₈H₁₅F₆IN₂O₆S₂
• Molecular Weight: 660.35 g/mol
• Exact Mass: 659.93
• IUPAC Name: phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(I([n+]2ccccc2)[n+]2ccccc2)cc1
• InChI: InChI=1S/C16H15IN2.2CHF3O3S/c1-4-10-16(11-5-1)17(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: JDMNSSBAUBJNJO-UHFFFAOYSA-L
• XLogP: 2.97
• TPSA: 122.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.35
LogP ≤ 5	2.97
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'}

Frequently Asked Questions

What is the IUPAC name of Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?

The IUPAC name of Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) (CID 10941368) is phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate).

What is the SMILES notation for Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?

The canonical SMILES for Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(I([n+]2ccccc2)[n+]2ccccc2)cc1.

What is the InChIKey of Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?

The InChIKey is JDMNSSBAUBJNJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15IN2.2CHF3O3S/c1-4-10-16(11-5-1)17(18-12-6-2-7-13-18)19-14-8-3-9-15-19;2*2-1(3,4)8(5,6)7/h1-15H;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate)?

Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) has a molecular weight of 660.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyl-di(pyridin-1-ium-1-yl)-λ3-iodane;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 10941368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10941368 — identifiers, structure, computed properties (public domain)

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