copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate

C28H24BCuF4N4O8 — CID 139060137

IUPACcopper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(-c2cccc(C(=O)OC)n2)n1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C14H12N2O4.BF4.Cu/c2*1-19-13(17)11-7-3-5-9(15-11)10-6-4-8-12(16-10)14(18)20-2;2-1(3,4)5;/h2*3-8H,1-2H3;;/q;;-1;+1
InChIKeyMELUZCRVVOHHCV-UHFFFAOYSA-N
MW694.87 g/mol
LogP4.73
Rot. Bonds6

About copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate

copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate (PubChem CID 139060137) has the molecular formula C28H24BCuF4N4O8 and a molecular weight of 694.87 g/mol. Its IUPAC name is copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate.

Molecular Properties

Compound Namecopper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate
PubChem CID139060137
Molecular FormulaC28H24BCuF4N4O8
Molecular Weight694.87 g/mol
Exact Mass694.09
IUPAC Namecopper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate
SMILESCOC(=O)c1cccc(-c2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(-c2cccc(C(=O)OC)n2)n1.F[B-](F)(F)F.[Cu+]
InChIInChI=1S/2C14H12N2O4.BF4.Cu/c2*1-19-13(17)11-7-3-5-9(15-11)10-6-4-8-12(16-10)14(18)20-2;2-1(3,4)5;/h2*3-8H,1-2H3;;/q;;-1;+1
InChIKeyMELUZCRVVOHHCV-UHFFFAOYSA-N
XLogP4.73
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate
CID 11606672
Ethyl 6-[[6-[[6-[(6-ethoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 102393256
methyl 6-[[(1S,13S,14R)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;iodide;dihydrate
CID 139137421
methyl 6-[[(1S,7S,13S,14S)-7-[(6-methoxycarbonyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate;diiodide;trihydrate
CID 139143290
Copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate
CID 139180550
Iron(3+);tris(6-methylpyridine-2-carboxylate)
CID 139199083
Methyl 6-[6-(6-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 11175498
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(6-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 21746069
Methyl 6-[2-[3,5,6-tris[2-(6-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 54278586
Dimethyl 2-[bis[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]methyl]amino]propanedioate
CID 59295004
Acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate
CID 66605415
Methyl 6-[[7-[(6-acetyl-2-pyridinyl)methyl]-4,10-diaza-1,7-diazoniatetracyclo[5.5.2.04,13.010,14]tetradecan-1-yl]methyl]pyridine-2-carboxylate
CID 121300731

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate?
The IUPAC name of copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate (CID 139060137) is copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate.
What is the SMILES notation for copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate?
The canonical SMILES for copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate is COC(=O)c1cccc(-c2cccc(C(=O)OC)n2)n1.COC(=O)c1cccc(-c2cccc(C(=O)OC)n2)n1.F[B-](F)(F)F.[Cu+].
What is the InChIKey of copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate?
The InChIKey is MELUZCRVVOHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O4.BF4.Cu/c2*1-19-13(17)11-7-3-5-9(15-11)10-6-4-8-12(16-10)14(18)20-2;2-1(3,4)5;/h2*3-8H,1-2H3;;/q;;-1;+1.
What are the key properties of copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate?
copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate has a molecular weight of 694.87 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);bis(methyl 6-(6-methoxycarbonyl-2-pyridinyl)pyridine-2-carboxylate);tetrafluoroborate is sourced from PubChem (CID 139060137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).