6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate

C40H34N6O10 — CID 139068399

IUPAC6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate
SMILESCCO.O.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H5NO4.C2H6O.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-3;/h2*1-8H;2*1-3H,(H,9,10)(H,11,12);3H,2H2,1H3;1H2
InChIKeyVMWYJUXDAFHNCA-UHFFFAOYSA-N
MW758.74 g/mol
LogP3.78
Rot. Bonds4

About 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate

6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate (PubChem CID 139068399) has the molecular formula C40H34N6O10 and a molecular weight of 758.74 g/mol. Its IUPAC name is 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate.

Molecular Properties

Compound Name6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate
PubChem CID139068399
Molecular FormulaC40H34N6O10
Molecular Weight758.74 g/mol
Exact Mass758.23
IUPAC Name6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate
SMILESCCO.O.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C7H5NO4.C2H6O.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-3;/h2*1-8H;2*1-3H,(H,9,10)(H,11,12);3H,2H2,1H3;1H2
InChIKeyVMWYJUXDAFHNCA-UHFFFAOYSA-N
XLogP3.78
TPSA282.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.74
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline-2-carboxylic acid
CID 99561
Pyrazino[2,3-f][1,10]phenanthroline-7,10-dicarboxylic acid
CID 10829488
5-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]-3-methylpyridine-2-carboxylic acid
CID 67539482
5-[8-[3,5-Difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyridine-2-carboxylic acid
CID 67540815
1,10-Phenanthrolin-10-ium; pyridine-2,6-dicarboxylate
CID 71597283
Iron(II) phenanthrolinate
CID 14491537
ZINC phenanthrolinate
CID 129680858
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Iron(III) tris-(1,10-phenanthrolinate)
CID 129761151
Vanadium phenanthrolinate
CID 129794847
Ruthenium phenanthrolinate
CID 129801043

Frequently Asked Questions

What is the IUPAC name of 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate?
The IUPAC name of 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate (CID 139068399) is 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate.
What is the SMILES notation for 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate?
The canonical SMILES for 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate is CCO.O.O=C(O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate?
The InChIKey is VMWYJUXDAFHNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.2C7H5NO4.C2H6O.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*9-6(10)4-2-1-3-5(8-4)7(11)12;1-2-3;/h2*1-8H;2*1-3H,(H,9,10)(H,11,12);3H,2H2,1H3;1H2.
What are the key properties of 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate?
6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate has a molecular weight of 758.74 g/mol, XLogP of 3.78, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carboxypyridine-2-carboxylate;ethanol;1,10-phenanthroline;1,10-phenanthrolin-10-ium;pyridine-2,6-dicarboxylic acid;hydrate is sourced from PubChem (CID 139068399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).