copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate

C32H32CuF6N4O8P — CID 139180550

IUPACcopper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate
SMILESCOC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(C)n2)c1.COC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(C)n2)c1.F[P-](F)(F)(F)(F)F.[Cu+]
InChIInChI=1S/2C16H16N2O4.Cu.F6P/c2*1-9-5-11(15(19)21-3)7-13(17-9)14-8-12(16(20)22-4)6-10(2)18-14;;1-7(2,3,4,5)6/h2*5-8H,1-4H3;;/q;;+1;-1
InChIKeyOYEQEUMYYRNSQH-UHFFFAOYSA-N
MW809.14 g/mol
LogP8.05
Rot. Bonds6

About copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate

copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate (PubChem CID 139180550) has the molecular formula C32H32CuF6N4O8P and a molecular weight of 809.14 g/mol. Its IUPAC name is copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate.

Molecular Properties

Compound Namecopper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate
PubChem CID139180550
Molecular FormulaC32H32CuF6N4O8P
Molecular Weight809.14 g/mol
Exact Mass808.12
IUPAC Namecopper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate
SMILESCOC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(C)n2)c1.COC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(C)n2)c1.F[P-](F)(F)(F)(F)F.[Cu+]
InChIInChI=1S/2C16H16N2O4.Cu.F6P/c2*1-9-5-11(15(19)21-3)7-13(17-9)14-8-12(16(20)22-4)6-10(2)18-14;;1-7(2,3,4,5)6/h2*5-8H,1-4H3;;/q;;+1;-1
InChIKeyOYEQEUMYYRNSQH-UHFFFAOYSA-N
XLogP8.05
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.14
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
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(4,4'-dimethyl-2,2'-bipyridine)(4,4'-dicarboxylic acid-2,2'-bipyridine)ruthenium(II) bis(hexafluorophosphate)
CID 131709246
bis(dimethyl 2,2'-bipyridine-6,6'-dicarboxylato-kappa^2^N,N')copper(I) tetrafluoroborate
CID 139060137
Ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(propan-2-one);bis(2-pyrazin-2-ylpyrazine);ruthenium(2+);dihexafluorophosphate
CID 139125649
Ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
CID 139138268
Ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);ditriiodide
CID 139138496
Cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+);hexafluorophosphate
CID 139258580
CID 162407753
CID 162407753
Tert-butyl 2-methyl-6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 15163190
Tert-butyl 2-methyl-6-[6-[[6-[6-[[6-[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]methoxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 15163193
Carbanide;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ruthenium(4+)
CID 20588961

Frequently Asked Questions

What is the IUPAC name of copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate?
The IUPAC name of copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate (CID 139180550) is copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate.
What is the SMILES notation for copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate?
The canonical SMILES for copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate is COC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(C)n2)c1.COC(=O)c1cc(C)nc(-c2cc(C(=O)OC)cc(C)n2)c1.F[P-](F)(F)(F)(F)F.[Cu+].
What is the InChIKey of copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate?
The InChIKey is OYEQEUMYYRNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O4.Cu.F6P/c2*1-9-5-11(15(19)21-3)7-13(17-9)14-8-12(16(20)22-4)6-10(2)18-14;;1-7(2,3,4,5)6/h2*5-8H,1-4H3;;/q;;+1;-1.
What are the key properties of copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate?
copper(1+);bis(methyl 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate has a molecular weight of 809.14 g/mol, XLogP of 8.05, 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 2-(4-methoxycarbonyl-6-methyl-2-pyridinyl)-6-methylpyridine-4-carboxylate);hexafluorophosphate is sourced from PubChem (CID 139180550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).