3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid

C31H18N4O2 — CID 102584347

IUPAC3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccnc(-c3ccccn3)c2)cc(C#Cc2ccnc(-c3ccccn3)c2)c1
InChIInChI=1S/C31H18N4O2/c36-31(37)26-18-24(9-7-22-11-15-34-29(20-22)27-5-1-3-13-32-27)17-25(19-26)10-8-23-12-16-35-30(21-23)28-6-2-4-14-33-28/h1-6,11-21H,(H,36,37)
InChIKeyAIILBRHMBISGOT-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.10
Rot. Bonds3

About 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid

3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid (PubChem CID 102584347) has the molecular formula C31H18N4O2 and a molecular weight of 478.51 g/mol. Its IUPAC name is 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid
PubChem CID102584347
Molecular FormulaC31H18N4O2
Molecular Weight478.51 g/mol
Exact Mass478.14
IUPAC Name3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid
SMILESO=C(O)c1cc(C#Cc2ccnc(-c3ccccn3)c2)cc(C#Cc2ccnc(-c3ccccn3)c2)c1
InChIInChI=1S/C31H18N4O2/c36-31(37)26-18-24(9-7-22-11-15-34-29(20-22)27-5-1-3-13-32-27)17-25(19-26)10-8-23-12-16-35-30(21-23)28-6-2-4-14-33-28/h1-6,11-21H,(H,36,37)
InChIKeyAIILBRHMBISGOT-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4-([2,2':6',2''-Terpyridin]-4'-yl)benzoic Acid
CID 15903886
5-Pyridin-4-ylbenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57400204
4-[4-(2-Pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoic acid
CID 73345794
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazin-2-yl]benzoic acid
CID 118723885
2-[3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenyl]acetic acid
CID 126699513
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749
Bis(isothiocyanato)bis(2,2'-bipyridyl-4,4'-dicarboxylato)ruthenium(II)
CID 10985370
4-(8-Ethyl-1,7-naphthyridin-6-yl)benzoic acid
CID 53237026
2-[3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenyl]acetic acid
CID 162671847
US10300051, Example 32
CID 118302903
US10752596, Example 79
CID 138532486

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid?
The IUPAC name of 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid (CID 102584347) is 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid.
What is the SMILES notation for 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid?
The canonical SMILES for 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid is O=C(O)c1cc(C#Cc2ccnc(-c3ccccn3)c2)cc(C#Cc2ccnc(-c3ccccn3)c2)c1.
What is the InChIKey of 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid?
The InChIKey is AIILBRHMBISGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N4O2/c36-31(37)26-18-24(9-7-22-11-15-34-29(20-22)27-5-1-3-13-32-27)17-25(19-26)10-8-23-12-16-35-30(21-23)28-6-2-4-14-33-28/h1-6,11-21H,(H,36,37).
What are the key properties of 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid?
3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid has a molecular weight of 478.51 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-(2-pyridin-2-yl-4-pyridinyl)ethynyl]benzoic acid is sourced from PubChem (CID 102584347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).