bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)

C28H28F6MnN10O7S2 — CID 139155466

IUPACbis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)
SMILESCCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1
InChIInChI=1S/2C11H9N5.C4H10O.2CHF3O3S.Mn/c2*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;1-3-5-4-2;2*2-1(3,4)8(5,6)7;/h2*1-7H,(H,12,13)(H,14,15);3-4H2,1-2H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyLFGMENKAGRYHFI-UHFFFAOYSA-L
MW849.65 g/mol
LogP4.87
Rot. Bonds6

About bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)

bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate) (PubChem CID 139155466) has the molecular formula C28H28F6MnN10O7S2 and a molecular weight of 849.65 g/mol. Its IUPAC name is bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)
PubChem CID139155466
Molecular FormulaC28H28F6MnN10O7S2
Molecular Weight849.65 g/mol
Exact Mass849.09
IUPAC Namebis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)
SMILESCCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1
InChIInChI=1S/2C11H9N5.C4H10O.2CHF3O3S.Mn/c2*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;1-3-5-4-2;2*2-1(3,4)8(5,6)7;/h2*1-7H,(H,12,13)(H,14,15);3-4H2,1-2H3;2*(H,5,6,7);/q;;;;;+2/p-2
InChIKeyLFGMENKAGRYHFI-UHFFFAOYSA-L
XLogP4.87
TPSA264.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.65
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)
CID 139155467
acetonitrile;iron(2+);bis(N-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-1H-benzimidazol-2-amine);bis(trifluoromethanesulfonate)
CID 139204103
bis(acetonitrile);N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;iron(3+);bis(trifluoromethanesulfonate)
CID 168343660
acetonitrile;N,N-bis[(1-methylimidazol-2-yl)methyl]-1-pyridin-2-ylmethanamine;iron(3+);bis(trifluoromethanesulfonate)
CID 168343661
chlorogold;bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(1,3-dimethyl-2H-imidazol-2-ide);gold(3+);iodosilver;trifluoromethanesulfonate
CID 158641023
bromosilver;bis(1-butyl-3-methyl-2H-imidazol-2-ide);chlorogold;bis(2,6-di(imidazol-3-id-2-yl)pyridine);gold(3+);trifluoromethanesulfonate
CID 158753234
bromosilver;chlorogold;bis(2,6-di(imidazol-3-id-2-yl)pyridine);gold(3+);bis(1-methyl-3-octyl-2H-imidazol-2-ide);trifluoromethanesulfonate
CID 159250418
bromosilver;chlorogold;bis(1,3-dihexyl-2H-imidazol-2-ide);bis(2,6-di(imidazol-3-id-2-yl)pyridine);gold(3+);trifluoromethanesulfonate
CID 159477686
bromosilver;chlorogold;bis(2,6-di(imidazol-3-id-2-yl)pyridine);gold(3+);bis(1-hexadecyl-3-methyl-2H-imidazol-2-ide);trifluoromethanesulfonate
CID 159601776
bromosilver;chlorogold;bis(1-decyl-3-methyl-2H-imidazol-2-ide);bis(2,6-di(imidazol-3-id-2-yl)pyridine);gold(3+);trifluoromethanesulfonate
CID 159908061
bromosilver;chlorogold;bis(1,3-dibutyl-2H-imidazol-2-ide);bis(2,6-di(imidazol-3-id-2-yl)pyridine);gold(3+);trifluoromethanesulfonate
CID 161807988
data_Rubim_OH2_2
CID 168342947

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate) (CID 139155466) is bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate) is CCOCC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Mn+2].c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.c1cc(-c2ncc[nH]2)nc(-c2ncc[nH]2)c1.
What is the InChIKey of bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)?
The InChIKey is LFGMENKAGRYHFI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H9N5.C4H10O.2CHF3O3S.Mn/c2*1-2-8(10-12-4-5-13-10)16-9(3-1)11-14-6-7-15-11;1-3-5-4-2;2*2-1(3,4)8(5,6)7;/h2*1-7H,(H,12,13)(H,14,15);3-4H2,1-2H3;2*(H,5,6,7);/q;;;;;+2/p-2.
What are the key properties of bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate)?
bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate) has a molecular weight of 849.65 g/mol, XLogP of 4.87, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis(1H-imidazol-2-yl)pyridine);ethoxyethane;manganese(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139155466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).