9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid

C32H18N4O4 — CID 118448765

IUPAC9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cccc(-c4ccc5cc(C(=O)O)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C32H18N4O4/c37-31(38)23-15-19-8-10-25(35-27(19)29-21(23)6-2-12-33-29)17-4-1-5-18(14-17)26-11-9-20-16-24(32(39)40)22-7-3-13-34-30(22)28(20)36-26/h1-16H,(H,37,38)(H,39,40)
InChIKeyYNJALAKCUIHOCL-UHFFFAOYSA-N
MW522.52 g/mol
LogP6.61
Rot. Bonds4

About 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid

9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid (PubChem CID 118448765) has the molecular formula C32H18N4O4 and a molecular weight of 522.52 g/mol. Its IUPAC name is 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid.

Molecular Properties

Compound Name9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
PubChem CID118448765
Molecular FormulaC32H18N4O4
Molecular Weight522.52 g/mol
Exact Mass522.13
IUPAC Name9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cccc(-c4ccc5cc(C(=O)O)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C32H18N4O4/c37-31(38)23-15-19-8-10-25(35-27(19)29-21(23)6-2-12-33-29)17-4-1-5-18(14-17)26-11-9-20-16-24(32(39)40)22-7-3-13-34-30(22)28(20)36-26/h1-16H,(H,37,38)(H,39,40)
InChIKeyYNJALAKCUIHOCL-UHFFFAOYSA-N
XLogP6.61
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
The IUPAC name of 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid (CID 118448765) is 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid.
What is the SMILES notation for 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
The canonical SMILES for 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid is O=C(O)c1cc2ccc(-c3cccc(-c4ccc5cc(C(=O)O)c6cccnc6c5n4)c3)nc2c2ncccc12.
What is the InChIKey of 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
The InChIKey is YNJALAKCUIHOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N4O4/c37-31(38)23-15-19-8-10-25(35-27(19)29-21(23)6-2-12-33-29)17-4-1-5-18(14-17)26-11-9-20-16-24(32(39)40)22-7-3-13-34-30(22)28(20)36-26/h1-16H,(H,37,38)(H,39,40).
What are the key properties of 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid has a molecular weight of 522.52 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-carboxy-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid is sourced from PubChem (CID 118448765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).