4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid

C26H16N2O4 — CID 91392357

IUPAC4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(ccc4cc(-c5ccc(C(=O)O)cc5)cnc43)c2)cc1
InChIInChI=1S/C26H16N2O4/c29-25(30)17-5-1-15(2-6-17)21-11-19-9-10-20-12-22(14-28-24(20)23(19)27-13-21)16-3-7-18(8-4-16)26(31)32/h1-14H,(H,29,30)(H,31,32)
InChIKeyRZPUEVQJLMTUFJ-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.51
Rot. Bonds4

About 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid

4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid (PubChem CID 91392357) has the molecular formula C26H16N2O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid
PubChem CID91392357
Molecular FormulaC26H16N2O4
Molecular Weight420.42 g/mol
Exact Mass420.11
IUPAC Name4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3c(ccc4cc(-c5ccc(C(=O)O)cc5)cnc43)c2)cc1
InChIInChI=1S/C26H16N2O4/c29-25(30)17-5-1-15(2-6-17)21-11-19-9-10-20-12-22(14-28-24(20)23(19)27-13-21)16-3-7-18(8-4-16)26(31)32/h1-14H,(H,29,30)(H,31,32)
InChIKeyRZPUEVQJLMTUFJ-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-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid?
The IUPAC name of 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid (CID 91392357) is 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid?
The canonical SMILES for 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3c(ccc4cc(-c5ccc(C(=O)O)cc5)cnc43)c2)cc1.
What is the InChIKey of 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid?
The InChIKey is RZPUEVQJLMTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4/c29-25(30)17-5-1-15(2-6-17)21-11-19-9-10-20-12-22(14-28-24(20)23(19)27-13-21)16-3-7-18(8-4-16)26(31)32/h1-14H,(H,29,30)(H,31,32).
What are the key properties of 4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid?
4-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic 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-[8-(4-carboxyphenyl)-1,10-phenanthrolin-3-yl]benzoic acid is sourced from PubChem (CID 91392357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).