ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate

C47H42F12N6O5P2Ru2 — CID 139118316

IUPACethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate
SMILESCC(C)=O.CCOC(=O)c1cc(-c2cc(C(=O)OCC)c3ccccc3n2)nc2ccccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+].[Ru+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H20N2O4.2C10H8N2.C3H6O.2F6P.2Ru/c1-3-29-23(27)17-13-21(25-19-11-7-5-9-15(17)19)22-14-18(24(28)30-4-2)16-10-6-8-12-20(16)26-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3(2)4;2*1-7(2,3,4,5)6;;/h5-14H,3-4H2,1-2H3;2*1-8H;1-2H3;;;;/q;;;;2*-1;2*+1
InChIKeyKCEAFJPADGGGES-UHFFFAOYSA-N
MW1262.95 g/mol
LogP16.45
Rot. Bonds7

About ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate

ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate (PubChem CID 139118316) has the molecular formula C47H42F12N6O5P2Ru2 and a molecular weight of 1262.95 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate
PubChem CID139118316
Molecular FormulaC47H42F12N6O5P2Ru2
Molecular Weight1262.95 g/mol
Exact Mass1264.06
IUPAC Nameethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate
SMILESCC(C)=O.CCOC(=O)c1cc(-c2cc(C(=O)OCC)c3ccccc3n2)nc2ccccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+].[Ru+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H20N2O4.2C10H8N2.C3H6O.2F6P.2Ru/c1-3-29-23(27)17-13-21(25-19-11-7-5-9-15(17)19)22-14-18(24(28)30-4-2)16-10-6-8-12-20(16)26-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3(2)4;2*1-7(2,3,4,5)6;;/h5-14H,3-4H2,1-2H3;2*1-8H;1-2H3;;;;/q;;;;2*-1;2*+1
InChIKeyKCEAFJPADGGGES-UHFFFAOYSA-N
XLogP16.45
TPSA147.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.95
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

cis-Bis[2-(2-pyridyl)-4-methoxycarbonylquinoline](2,2'-bipyridine)ruthenium(II) hexafluorophosphate
CID 139064916
Ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
CID 139118315
Ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate
CID 139125649
2,6-Dipyridin-2-ylpyridine;ethyl 2,6-dipyridin-2-ylpyridine-4-carboxylate;propan-2-one;ruthenium(2+);dihexafluorophosphate;hydrate
CID 139126465
Ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139138268
Acetonitrile;bis(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;ruthenium(2+);dihexafluorophosphate
CID 139143780
Ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate
CID 139160448
Tris(ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate);ruthenium(2+);dihexafluorophosphate
CID 163409814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate?
The IUPAC name of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate (CID 139118316) is ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate is CC(C)=O.CCOC(=O)c1cc(-c2cc(C(=O)OCC)c3ccccc3n2)nc2ccccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+].[Ru+].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate?
The InChIKey is KCEAFJPADGGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4.2C10H8N2.C3H6O.2F6P.2Ru/c1-3-29-23(27)17-13-21(25-19-11-7-5-9-15(17)19)22-14-18(24(28)30-4-2)16-10-6-8-12-20(16)26-22;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-3(2)4;2*1-7(2,3,4,5)6;;/h5-14H,3-4H2,1-2H3;2*1-8H;1-2H3;;;;/q;;;;2*-1;2*+1.
What are the key properties of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate?
ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate has a molecular weight of 1262.95 g/mol, XLogP of 16.45, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate is sourced from PubChem (CID 139118316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).