acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate

C46H47F12N7O8P2Ru — CID 139143780

IUPACacetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate
SMILESCC#N.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChIInChI=1S/2C16H16N2O4.C12H12N2.C2H3N.2F6P.Ru/c2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-2-3;2*1-7(2,3,4,5)6;/h2*5-10H,3-4H2,1-2H3;3-8H,1-2H3;1H3;;;/q;;;;2*-1;+2
InChIKeyJLPPDGLHYRKNTP-UHFFFAOYSA-N
MW1216.92 g/mol
LogP15.05
Rot. Bonds11

About acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate

acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate (PubChem CID 139143780) has the molecular formula C46H47F12N7O8P2Ru and a molecular weight of 1216.92 g/mol. Its IUPAC name is acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate
PubChem CID139143780
Molecular FormulaC46H47F12N7O8P2Ru
Molecular Weight1216.92 g/mol
Exact Mass1217.18
IUPAC Nameacetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate
SMILESCC#N.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
InChIInChI=1S/2C16H16N2O4.C12H12N2.C2H3N.2F6P.Ru/c2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-2-3;2*1-7(2,3,4,5)6;/h2*5-10H,3-4H2,1-2H3;3-8H,1-2H3;1H3;;;/q;;;;2*-1;+2
InChIKeyJLPPDGLHYRKNTP-UHFFFAOYSA-N
XLogP15.05
TPSA206.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.92
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Ruthenium bis(bipyridine)dicarboxybipyridine
CID 3081541
tris(acetonitrile);chromium(3+);2-N,6-N-dimethyl-2-N,6-N-dipyridin-2-ylpyridine-2,6-diamine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;trifluoromethanesulfonate;dihexafluorophosphate
CID 139189275
Ru(bpy)2(mcbpy-O-Su-ester)(PF6)2
CID 16218819
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
2-(4-Carboxylato-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 168344486
2-(4-Carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 58510481
Bis(carbon dioxide);2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;2-[5-methyl-3-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;propane;2-pyridin-2-ylpyridine;ruthenium(1+)
CID 159788127
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 4-[6-[5-(4-methoxycarbonylphenyl)-2-pyridinyl]-3-pyridinyl]benzoate
CID 169055346
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;methyl 2-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 171721110
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine-4-carboxylic acid);iridium;2-[2-[2-[2-[2-[4-(2-methoxypropan-2-yl)-2-pyridinyl]-4-pyridinyl]propan-2-yloxy]ethoxy]ethoxy]ethanol
CID 171721150
3-Pyrrol-1-ylpropyl 2-[4-(3-pyrrol-1-ylpropoxycarbonyl)-2-pyridinyl]pyridine-4-carboxylate
CID 101234712
bis(4,4'-dimethyl-2,2'-bipyridine)(4,4'-dicarboxylic acid-2,2'-bipyridine)ruthenium(II) bis(hexafluorophosphate)
CID 131709246

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate?
The IUPAC name of acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate (CID 139143780) is acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate.
What is the SMILES notation for acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate?
The canonical SMILES for acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate is CC#N.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].
What is the InChIKey of acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate?
The InChIKey is JLPPDGLHYRKNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O4.C12H12N2.C2H3N.2F6P.Ru/c2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-2-3;2*1-7(2,3,4,5)6;/h2*5-10H,3-4H2,1-2H3;3-8H,1-2H3;1H3;;;/q;;;;2*-1;+2.
What are the key properties of acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate?
acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate has a molecular weight of 1216.92 g/mol, XLogP of 15.05, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139143780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).