Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate

C₃₆H₂₅ClF₆Mn₂N₇O₁₀-4 — CID 139132892

About Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate

Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate (PubChem CID 139132892) has the molecular formula C₃₆H₂₅ClF₆Mn₂N₇O₁₀-4 and a molecular weight of 974.95 g/mol. Its IUPAC name is acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate.

Molecular Properties

• Compound Name: Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate
• PubChem CID: 139132892
• Molecular Formula: C₃₆H₂₅ClF₆Mn₂N₇O₁₀-4
• Molecular Weight: 974.95 g/mol
• Exact Mass: 974.00
• IUPAC Name: acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate
• SMILES: CC#N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Mn+3].[Mn].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/2C15H11N3.2C2HF3O2.C2H3N.ClHO4.2Mn.2O/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*3-2(4,5)1(6)7;1-2-3;2-1(3,4)5;;;;/h2*1-11H;2*(H,6,7);1H3;(H,2,3,4,5);;;;/q;;;;;;;+3;2*-2/p-3
• InChIKey: LFTUTLCYSIUARU-UHFFFAOYSA-K
• XLogP: 0.54
• TPSA: 330.63 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.95
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate?

The IUPAC name of Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate (CID 139132892) is acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate.

What is the SMILES notation for Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate?

The canonical SMILES for Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate is CC#N.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Mn+3].[Mn].[O-2].[O-2].[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.

What is the InChIKey of Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate?

The InChIKey is LFTUTLCYSIUARU-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H11N3.2C2HF3O2.C2H3N.ClHO4.2Mn.2O/c2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*3-2(4,5)1(6)7;1-2-3;2-1(3,4)5;;;;/h2*1-11H;2*(H,6,7);1H3;(H,2,3,4,5);;;;/q;;;;;;;+3;2*-2/p-3.

What are the key properties of Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate?

Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate has a molecular weight of 974.95 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Acetonitrile;bis(2,6-dipyridin-2-ylpyridine);manganese;manganese(3+);bis(oxygen(2-));bis(2,2,2-trifluoroacetate);perchlorate is sourced from PubChem (CID 139132892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139132892 — identifiers, structure, computed properties (public domain)

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