bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate

C31H21N5O4 — CID 71597283

IUPACbis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])n1.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/2C12H8N2.C7H5NO4/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-6(10)4-2-1-3-5(8-4)7(11)12/h2*1-8H;1-3H,(H,9,10)(H,11,12)
InChIKeyQVKVAAFIBAAPDZ-UHFFFAOYSA-N
MW527.54 g/mol
LogP2.21
Rot. Bonds2

About bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate

bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate (PubChem CID 71597283) has the molecular formula C31H21N5O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate
PubChem CID71597283
Molecular FormulaC31H21N5O4
Molecular Weight527.54 g/mol
Exact Mass527.16
IUPAC Namebis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])n1.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/2C12H8N2.C7H5NO4/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-6(10)4-2-1-3-5(8-4)7(11)12/h2*1-8H;1-3H,(H,9,10)(H,11,12)
InChIKeyQVKVAAFIBAAPDZ-UHFFFAOYSA-N
XLogP2.21
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate?
The IUPAC name of bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate (CID 71597283) is bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate?
The canonical SMILES for bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate is O=C([O-])c1cccc(C(=O)[O-])n1.c1cnc2c(c1)ccc1ccc[nH+]c12.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate?
The InChIKey is QVKVAAFIBAAPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.C7H5NO4/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-6(10)4-2-1-3-5(8-4)7(11)12/h2*1-8H;1-3H,(H,9,10)(H,11,12).
What are the key properties of bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate?
bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate has a molecular weight of 527.54 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthrolin-10-ium);pyridine-2,6-dicarboxylate is sourced from PubChem (CID 71597283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).