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

C47H42F12N6O5OsP2 — CID 139118315

IUPACethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);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.[Os+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H20N2O4.2C10H8N2.C3H6O.2F6P.Os/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
InChIKeyAAYOYTCRNXWXFB-UHFFFAOYSA-N
MW1251.04 g/mol
LogP16.45
Rot. Bonds7

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

ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate (PubChem CID 139118315) has the molecular formula C47H42F12N6O5OsP2 and a molecular weight of 1251.04 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate
PubChem CID139118315
Molecular FormulaC47H42F12N6O5OsP2
Molecular Weight1251.04 g/mol
Exact Mass1252.21
IUPAC Nameethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);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.[Os+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C24H20N2O4.2C10H8N2.C3H6O.2F6P.Os/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
InChIKeyAAYOYTCRNXWXFB-UHFFFAOYSA-N
XLogP16.45
TPSA147.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.04
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

Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
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
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
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
cis-Bis[2-(2-pyridyl)-4-methoxycarbonylquinoline](2,2'-bipyridine)ruthenium(II) hexafluorophosphate
CID 139064916
Bis(2,2'-bipyridine){ethyl 4'-[N-(4-carbamoylphenyl)carbamoyl]-2,2'-bipyridine-4-carboxylate}ruthenium(II) bis[hexafluoridophosphate(V)]
CID 139076006
Ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;propan-2-one;bis(2-pyridin-2-ylpyridine);bis(ruthenium(1+));dihexafluorophosphate
CID 139118316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The IUPAC name of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate (CID 139118315) is ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);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.[Os+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
The InChIKey is AAYOYTCRNXWXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4.2C10H8N2.C3H6O.2F6P.Os/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.
What are the key properties of ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate?
ethyl 2-(4-ethoxycarbonylquinolin-2-yl)quinoline-4-carboxylate;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate has a molecular weight of 1251.04 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;osmium(2+);propan-2-one;bis(2-pyridin-2-ylpyridine);dihexafluorophosphate is sourced from PubChem (CID 139118315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).