Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate

C₂₀H₁₈CuF₃N₄O₄S — CID 139134921

About Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate

Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate (PubChem CID 139134921) has the molecular formula C₂₀H₁₈CuF₃N₄O₄S and a molecular weight of 531.00 g/mol. Its IUPAC name is acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
• PubChem CID: 139134921
• Molecular Formula: C₂₀H₁₈CuF₃N₄O₄S
• Molecular Weight: 531.00 g/mol
• Exact Mass: 530.03
• IUPAC Name: acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate
• SMILES: CC#N.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+]
• InChI: InChI=1S/C17H15N3O.C2H3N.CHF3O3S.Cu/c1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-2-3;2-1(3,4)8(5,6)7;/h2-13H,1H3;1H3;(H,5,6,7);/q;;;+1/p-1
• InChIKey: JUWQYJIBFLPBNT-UHFFFAOYSA-M
• XLogP: 3.39
• TPSA: 128.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.00
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?

The IUPAC name of Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate (CID 139134921) is acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate.

What is the SMILES notation for Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?

The canonical SMILES for Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate is CC#N.COC(c1ccccn1)(c1ccccn1)c1ccccn1.O=S(=O)([O-])C(F)(F)F.[Cu+].

What is the InChIKey of Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?

The InChIKey is JUWQYJIBFLPBNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O.C2H3N.CHF3O3S.Cu/c1-21-17(14-8-2-5-11-18-14,15-9-3-6-12-19-15)16-10-4-7-13-20-16;1-2-3;2-1(3,4)8(5,6)7;/h2-13H,1H3;1H3;(H,5,6,7);/q;;;+1/p-1.

What are the key properties of Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate?

Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate has a molecular weight of 531.00 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Acetonitrile;copper(1+);2-[methoxy(dipyridin-2-yl)methyl]pyridine;trifluoromethanesulfonate is sourced from PubChem (CID 139134921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139134921 — identifiers, structure, computed properties (public domain)

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