bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate

C68H52F24N12O16P4Ru2 — CID 139165536

IUPACbis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate
SMILESCC#N.CC#N.COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C17H12N2O8.2C15H11N3.2C2H3N.4F6P.2Ru/c2*1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3;2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-3;4*1-7(2,3,4,5)6;;/h2*4-5,18H,1-3H3;2*1-11H;2*1H3;;;;;;/q;;;;;;4*-1;2*+2
InChIKeyINOXMIVNXKRGEG-UHFFFAOYSA-N
MW2075.22 g/mol
LogP22.63
Rot. Bonds10

About bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate

bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate (PubChem CID 139165536) has the molecular formula C68H52F24N12O16P4Ru2 and a molecular weight of 2075.22 g/mol. Its IUPAC name is bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate.

Molecular Properties

Compound Namebis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate
PubChem CID139165536
Molecular FormulaC68H52F24N12O16P4Ru2
Molecular Weight2075.22 g/mol
Exact Mass2076.03
IUPAC Namebis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate
SMILESCC#N.CC#N.COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1
InChIInChI=1S/2C17H12N2O8.2C15H11N3.2C2H3N.4F6P.2Ru/c2*1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3;2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-3;4*1-7(2,3,4,5)6;;/h2*4-5,18H,1-3H3;2*1-11H;2*1H3;;;;;;/q;;;;;;4*-1;2*+2
InChIKeyINOXMIVNXKRGEG-UHFFFAOYSA-N
XLogP22.63
TPSA408.36 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002075.22
LogP ≤ 522.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5,6-dioxobenzo[f]quinoline-1,3-dicarboxylate
CID 11723816
8-O-ethyl 2-O,4-O-dimethyl 5,6-dioxo-7H-pyrrolo[2,3-h]quinoline-2,4,8-tricarboxylate
CID 11760834
methyl 4,5-dioxo-1H-benzo[g]indole-2-carboxylate
CID 14969611
bis(acetonitrile);bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 11320289
tris(acetonitrile);ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate;osmium;hexafluorophosphate
CID 71714755
methyl 3,6-dipyridin-2-ylpyridazine-4-carboxylate
CID 6417972
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine);bis(ruthenium(2+));tetrahexafluorophosphate
CID 139184896
bis(acetonitrile);pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139133343
tricopper;bis(acetonitrile);bis(2,6-bis[1-[[4-[(3-pyridin-2-ylpyrazol-1-yl)methyl]phenyl]methyl]pyrazol-3-yl]pyridine);diacetate;tetrahexafluorophosphate
CID 139175003
2,6-dipyridin-2-ylpyridine;2-pyridin-2-ylpyridine;ruthenium(3+);chloride;dihexafluorophosphate
CID 138455536
methyl 2-(2-oxo-3-phenyl-5-pyridin-2-yl-1H-pyridin-4-yl)benzoate
CID 91528400
acetonitrile;bis(2,6-dipyridin-2-ylpyridine);ethoxyethane;propan-2-one;pyridine;2-(3-pyridin-2-ylpyrazol-1-id-5-yl)pyridine;bis(ruthenium(2+));trihexafluorophosphate
CID 139136940

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate?
The IUPAC name of bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate (CID 139165536) is bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate.
What is the SMILES notation for bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate?
The canonical SMILES for bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate is CC#N.CC#N.COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.COC(=O)c1cc(C(=O)OC)c2c(n1)C(=O)C(=O)c1cc(C(=O)OC)[nH]c1-2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].[Ru+2].c1ccc(-c2cccc(-c3ccccn3)n2)nc1.c1ccc(-c2cccc(-c3ccccn3)n2)nc1.
What is the InChIKey of bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate?
The InChIKey is INOXMIVNXKRGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N2O8.2C15H11N3.2C2H3N.4F6P.2Ru/c2*1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3;2*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;2*1-2-3;4*1-7(2,3,4,5)6;;/h2*4-5,18H,1-3H3;2*1-11H;2*1H3;;;;;;/q;;;;;;4*-1;2*+2.
What are the key properties of bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate?
bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate has a molecular weight of 2075.22 g/mol, XLogP of 22.63, 10 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(acetonitrile);bis(2,6-dipyridin-2-ylpyridine);bis(ruthenium(2+));bis(trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate);tetrahexafluorophosphate is sourced from PubChem (CID 139165536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).