Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)

C₂₃H₂₀F₆N₄O₇S₂Zn — CID 139139531

About Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)

Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) (PubChem CID 139139531) has the molecular formula C₂₃H₂₀F₆N₄O₇S₂Zn and a molecular weight of 707.95 g/mol. Its IUPAC name is zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)
• PubChem CID: 139139531
• Molecular Formula: C₂₃H₂₀F₆N₄O₇S₂Zn
• Molecular Weight: 707.95 g/mol
• Exact Mass: 706.00
• IUPAC Name: zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)
• SMILES: C1CCOC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(-n3ccc4cccnc43)n2)nc1
• InChI: InChI=1S/C17H12N4.C4H8O.2CHF3O3S.Zn/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h1-12H;1-4H2;2*(H,5,6,7);/q;;;;+2/p-2
• InChIKey: SLWFRCWJHUOJDY-UHFFFAOYSA-L
• XLogP: 4.38
• TPSA: 167.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.95
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?

The IUPAC name of Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) (CID 139139531) is zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate).

What is the SMILES notation for Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?

The canonical SMILES for Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) is C1CCOC1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Zn+2].c1ccc(-c2cccc(-n3ccc4cccnc43)n2)nc1.

What is the InChIKey of Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?

The InChIKey is SLWFRCWJHUOJDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12N4.C4H8O.2CHF3O3S.Zn/c1-2-10-18-14(6-1)15-7-3-8-16(20-15)21-12-9-13-5-4-11-19-17(13)21;1-2-4-5-3-1;2*2-1(3,4)8(5,6)7;/h1-12H;1-4H2;2*(H,5,6,7);/q;;;;+2/p-2.

What are the key properties of Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate)?

Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) has a molecular weight of 707.95 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Zinc;oxolane;1-(6-pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139139531 — identifiers, structure, computed properties (public domain)

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