4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid

C26H16N2O4 — CID 14957875

IUPAC4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C26H16N2O4/c29-25(30)21-13-19(15-7-3-1-4-8-15)17-11-12-18-20(16-9-5-2-6-10-16)14-22(26(31)32)28-24(18)23(17)27-21/h1-14H,(H,29,30)(H,31,32)
InChIKeyKGWRBEHOKALEAY-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.51
Rot. Bonds4

About 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid

4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid (PubChem CID 14957875) has the molecular formula C26H16N2O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid.

Molecular Properties

Compound Name4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
PubChem CID14957875
Molecular FormulaC26H16N2O4
Molecular Weight420.42 g/mol
Exact Mass420.11
IUPAC Name4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C(=O)O)nc3c2n1
InChIInChI=1S/C26H16N2O4/c29-25(30)21-13-19(15-7-3-1-4-8-15)17-11-12-18-20(16-9-5-2-6-10-16)14-22(26(31)32)28-24(18)23(17)27-21/h1-14H,(H,29,30)(H,31,32)
InChIKeyKGWRBEHOKALEAY-UHFFFAOYSA-N
XLogP5.51
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid?
The IUPAC name of 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid (CID 14957875) is 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid.
What is the SMILES notation for 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid?
The canonical SMILES for 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid is O=C(O)c1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C(=O)O)nc3c2n1.
What is the InChIKey of 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid?
The InChIKey is KGWRBEHOKALEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4/c29-25(30)21-13-19(15-7-3-1-4-8-15)17-11-12-18-20(16-9-5-2-6-10-16)14-22(26(31)32)28-24(18)23(17)27-21/h1-14H,(H,29,30)(H,31,32).
What are the key properties of 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid?
4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid has a molecular weight of 420.42 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diphenyl-1,10-phenanthroline-2,9-dicarboxylic acid is sourced from PubChem (CID 14957875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).