bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate

C42H32F12N6O4P2Ru — CID 139064916

IUPACbis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
SMILESCOC(=O)c1cc(-c2ccccn2)nc2ccccc12.COC(=O)c1cc(-c2ccccn2)nc2ccccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C16H12N2O2.C10H8N2.2F6P.Ru/c2*1-20-16(19)12-10-15(14-8-4-5-9-17-14)18-13-7-3-2-6-11(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h2*2-10H,1H3;1-8H;;;/q;;;2*-1;+2
InChIKeyJZXLKQLNYJOBRU-UHFFFAOYSA-N
MW1075.75 g/mol
LogP15.07
Rot. Bonds5

About bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate

bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate (PubChem CID 139064916) has the molecular formula C42H32F12N6O4P2Ru and a molecular weight of 1075.75 g/mol. Its IUPAC name is bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate.

Molecular Properties

Compound Namebis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
PubChem CID139064916
Molecular FormulaC42H32F12N6O4P2Ru
Molecular Weight1075.75 g/mol
Exact Mass1076.08
IUPAC Namebis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
SMILESCOC(=O)c1cc(-c2ccccn2)nc2ccccc12.COC(=O)c1cc(-c2ccccn2)nc2ccccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C16H12N2O2.C10H8N2.2F6P.Ru/c2*1-20-16(19)12-10-15(14-8-4-5-9-17-14)18-13-7-3-2-6-11(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h2*2-10H,1H3;1-8H;;;/q;;;2*-1;+2
InChIKeyJZXLKQLNYJOBRU-UHFFFAOYSA-N
XLogP15.07
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.75
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
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(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
tert-butyl 6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylate;6-[(1S,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-4-carboxylic acid
CID 175745073
bis(4,4'-dimethyl-2,2'-bipyridine)(4,4'-dicarboxylic acid-2,2'-bipyridine)ruthenium(II) bis(hexafluorophosphate)
CID 131709246
Methyl 2,6-di(quinolin-8-yl)pyridine-4-carboxylate;4-phenyl-2,6-dipyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate
CID 139044078
pyridine(tetramethyl 4,4',4'',4'''-porphyrin-5,10,15,20-tetrabenzoato)zinc(II)
CID 139059752
Bis(2,2'-bipyridine){ethyl 4'-[N-(4-carbamoylphenyl)carbamoyl]-2,2'-bipyridine-4-carboxylate}ruthenium(II) bis[hexafluoridophosphate(V)]
CID 139076006
Bis(mu-2-phenylquinoline-4-carboxylato)-kappa^3^O,O':O;kappa^3^O:O,O'-bis[(2,2'-bipyridine-kappa^2^N,N')(2-phenylquinoline-4-carboxylato-kappa^2^O,O')cadmium(II)]
CID 139080266

Frequently Asked Questions

What is the IUPAC name of bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
The IUPAC name of bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate (CID 139064916) is bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate.
What is the SMILES notation for bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
The canonical SMILES for bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate is COC(=O)c1cc(-c2ccccn2)nc2ccccc12.COC(=O)c1cc(-c2ccccn2)nc2ccccc12.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
The InChIKey is JZXLKQLNYJOBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2O2.C10H8N2.2F6P.Ru/c2*1-20-16(19)12-10-15(14-8-4-5-9-17-14)18-13-7-3-2-6-11(12)13;1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h2*2-10H,1H3;1-8H;;;/q;;;2*-1;+2.
What are the key properties of bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate?
bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate has a molecular weight of 1075.75 g/mol, XLogP of 15.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl 2-pyridin-2-ylquinoline-4-carboxylate);2-pyridin-2-ylpyridine;ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139064916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).