tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)

C54H36EuN3O24 — CID 162054318

IUPACtris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)
SMILESO=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.[Eu+3]
InChIInChI=1S/3C18H13NO8.Eu/c3*20-16(21)9-26-13-4-3-12(15(8-13)27-10-17(22)23)2-1-11-5-6-19-14(7-11)18(24)25;/h3*3-8H,9-10H2,(H,20,21)(H,22,23)(H,24,25);/q;;;+3/p-3
InChIKeyYYYYTMMWUQWQDD-UHFFFAOYSA-K
MW1262.84 g/mol
LogP-0.68
Rot. Bonds21

About tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)

tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+) (PubChem CID 162054318) has the molecular formula C54H36EuN3O24 and a molecular weight of 1262.84 g/mol. Its IUPAC name is tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+).

Molecular Properties

Compound Nametris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)
PubChem CID162054318
Molecular FormulaC54H36EuN3O24
Molecular Weight1262.84 g/mol
Exact Mass1263.09
IUPAC Nametris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)
SMILESO=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.[Eu+3]
InChIInChI=1S/3C18H13NO8.Eu/c3*20-16(21)9-26-13-4-3-12(15(8-13)27-10-17(22)23)2-1-11-5-6-19-14(7-11)18(24)25;/h3*3-8H,9-10H2,(H,20,21)(H,22,23)(H,24,25);/q;;;+3/p-3
InChIKeyYYYYTMMWUQWQDD-UHFFFAOYSA-K
XLogP-0.68
TPSA438.24 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.84
LogP ≤ 5-0.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3,5-bis(carboxylatomethoxy)phenyl]ethynyl]pyridine-2-carboxylate;4-[2-[3,5-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylic acid;europium(3+)
CID 172808567
4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 22450855
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
2-[[2-(trifluoromethyl)-4-pyridinyl]oxy]acetic acid;hydrochloride
CID 154878754
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
4-[2-(7-methyl-2,1,3-benzothiadiazol-4-yl)ethynyl]pyridine-2-carboxylic acid
CID 118642145
2-[[2-(dibromomethyl)-4-pyridinyl]oxy]acetic acid
CID 175524021
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
2-(4-phosphanylphenoxy)acetic acid
CID 143227716
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554

Frequently Asked Questions

What is the IUPAC name of tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)?
The IUPAC name of tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+) (CID 162054318) is tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+).
What is the SMILES notation for tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)?
The canonical SMILES for tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+) is O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.O=C(O)COc1ccc(C#Cc2ccnc(C(=O)[O-])c2)c(OCC(=O)O)c1.[Eu+3].
What is the InChIKey of tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)?
The InChIKey is YYYYTMMWUQWQDD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H13NO8.Eu/c3*20-16(21)9-26-13-4-3-12(15(8-13)27-10-17(22)23)2-1-11-5-6-19-14(7-11)18(24)25;/h3*3-8H,9-10H2,(H,20,21)(H,22,23)(H,24,25);/q;;;+3/p-3.
What are the key properties of tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+)?
tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+) has a molecular weight of 1262.84 g/mol, XLogP of -0.68, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-[2-[2,4-bis(carboxymethoxy)phenyl]ethynyl]pyridine-2-carboxylate);europium(3+) is sourced from PubChem (CID 162054318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).