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

C31H18N4O2 — CID 118445472

IUPAC9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C31H18N4O2/c36-31(37)24-17-22-11-13-26(35-29(22)30-23(24)7-3-15-33-30)21-5-1-4-20(16-21)25-12-10-19-9-8-18-6-2-14-32-27(18)28(19)34-25/h1-17H,(H,36,37)
InChIKeyHTGBXWWTLAHLFK-UHFFFAOYSA-N
MW478.51 g/mol
LogP6.91
Rot. Bonds3

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

9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid (PubChem CID 118445472) has the molecular formula C31H18N4O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid.

Molecular Properties

Compound Name9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
PubChem CID118445472
Molecular FormulaC31H18N4O2
Molecular Weight478.51 g/mol
Exact Mass478.14
IUPAC Name9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C31H18N4O2/c36-31(37)24-17-22-11-13-26(35-29(22)30-23(24)7-3-15-33-30)21-5-1-4-20(16-21)25-12-10-19-9-8-18-6-2-14-32-27(18)28(19)34-25/h1-17H,(H,36,37)
InChIKeyHTGBXWWTLAHLFK-UHFFFAOYSA-N
XLogP6.91
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
The IUPAC name of 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid (CID 118445472) is 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid.
What is the SMILES notation for 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
The canonical SMILES for 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid is O=C(O)c1cc2ccc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)nc2c2ncccc12.
What is the InChIKey of 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
The InChIKey is HTGBXWWTLAHLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O2/c36-31(37)24-17-22-11-13-26(35-29(22)30-23(24)7-3-15-33-30)21-5-1-4-20(16-21)25-12-10-19-9-8-18-6-2-14-32-27(18)28(19)34-25/h1-17H,(H,36,37).
What are the key properties of 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid?
9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid has a molecular weight of 478.51 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylic acid is sourced from PubChem (CID 118445472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).