5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid

C36H23BrN2O4 — CID 122487585

IUPAC5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3Br)cc(-c3ccccc3-c3ccc(C(=O)O)nc3)c2)cn1
InChIInChI=1S/C36H23BrN2O4/c37-32-12-6-5-11-31(32)26-18-24(29-9-3-1-7-27(29)22-13-15-33(35(40)41)38-20-22)17-25(19-26)30-10-4-2-8-28(30)23-14-16-34(36(42)43)39-21-23/h1-21H,(H,40,41)(H,42,43)
InChIKeySRMFUMXUDBLETH-UHFFFAOYSA-N
MW627.49 g/mol
LogP8.97
Rot. Bonds7

About 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid

5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 122487585) has the molecular formula C36H23BrN2O4 and a molecular weight of 627.49 g/mol. Its IUPAC name is 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid
PubChem CID122487585
Molecular FormulaC36H23BrN2O4
Molecular Weight627.49 g/mol
Exact Mass626.08
IUPAC Name5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3Br)cc(-c3ccccc3-c3ccc(C(=O)O)nc3)c2)cn1
InChIInChI=1S/C36H23BrN2O4/c37-32-12-6-5-11-31(32)26-18-24(29-9-3-1-7-27(29)22-13-15-33(35(40)41)38-20-22)17-25(19-26)30-10-4-2-8-28(30)23-14-16-34(36(42)43)39-21-23/h1-21H,(H,40,41)(H,42,43)
InChIKeySRMFUMXUDBLETH-UHFFFAOYSA-N
XLogP8.97
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.49
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid (CID 122487585) is 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(-c2ccccc2-c2cc(-c3ccccc3Br)cc(-c3ccccc3-c3ccc(C(=O)O)nc3)c2)cn1.
What is the InChIKey of 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is SRMFUMXUDBLETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BrN2O4/c37-32-12-6-5-11-31(32)26-18-24(29-9-3-1-7-27(29)22-13-15-33(35(40)41)38-20-22)17-25(19-26)30-10-4-2-8-28(30)23-14-16-34(36(42)43)39-21-23/h1-21H,(H,40,41)(H,42,43).
What are the key properties of 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid?
5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 627.49 g/mol, XLogP of 8.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(2-bromophenyl)-5-[2-(6-carboxy-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122487585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).