2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)

C34H24F6N4O6S2 — CID 153440364

About 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)

2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 153440364) has the molecular formula C34H24F6N4O6S2 and a molecular weight of 762.71 g/mol. Its IUPAC name is 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
• PubChem CID: 153440364
• Molecular Formula: C34H24F6N4O6S2
• Molecular Weight: 762.71 g/mol
• Exact Mass: 762.10
• IUPAC Name: 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccc(-c3ccc(-c4ccc(-c5cc[n+](-c6ccccc6)cc5)nc4)cn3)cc2)cc1
• InChI: InChI=1S/C32H24N4.2CHF3O3S/c1-3-7-29(8-4-1)35-19-15-25(16-20-35)31-13-11-27(23-33-31)28-12-14-32(34-24-28)26-17-21-36(22-18-26)30-9-5-2-6-10-30;2*2-1(3,4)8(5,6)7/h1-24H;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: WYEUNDKPCGLQIH-UHFFFAOYSA-L
• XLogP: 6.13
• TPSA: 147.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', '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 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?

The IUPAC name of 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate) (CID 153440364) is 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate).

What is the SMILES notation for 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?

The canonical SMILES for 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2ccc(-c3ccc(-c4ccc(-c5cc[n+](-c6ccccc6)cc5)nc4)cn3)cc2)cc1.

What is the InChIKey of 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?

The InChIKey is WYEUNDKPCGLQIH-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H24N4.2CHF3O3S/c1-3-7-29(8-4-1)35-19-15-25(16-20-35)31-13-11-27(23-33-31)28-12-14-32(34-24-28)26-17-21-36(22-18-26)30-9-5-2-6-10-30;2*2-1(3,4)8(5,6)7/h1-24H;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate)?

2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 762.71 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-phenylpyridin-1-ium-4-yl)-5-[6-(1-phenylpyridin-1-ium-4-yl)-3-pyridinyl]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 153440364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).