6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid

C36H24N6O8 — CID 54492377

IUPAC6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C=Cc2nc(C=Cc3ccc(C(=O)O)cn3)c(C=Cc3ccc(C(=O)O)cn3)nc2C=Cc2ccc(C(=O)O)cn2)nc1
InChIInChI=1S/C36H24N6O8/c43-33(44)21-1-5-25(37-17-21)9-13-29-30(14-10-26-6-2-22(18-38-26)34(45)46)42-32(16-12-28-8-4-24(20-40-28)36(49)50)31(41-29)15-11-27-7-3-23(19-39-27)35(47)48/h1-20H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyXWQBLAFYJLWJNE-UHFFFAOYSA-N
MW668.62 g/mol
LogP5.53
Rot. Bonds12

About 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid

6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid (PubChem CID 54492377) has the molecular formula C36H24N6O8 and a molecular weight of 668.62 g/mol. Its IUPAC name is 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid
PubChem CID54492377
Molecular FormulaC36H24N6O8
Molecular Weight668.62 g/mol
Exact Mass668.17
IUPAC Name6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C=Cc2nc(C=Cc3ccc(C(=O)O)cn3)c(C=Cc3ccc(C(=O)O)cn3)nc2C=Cc2ccc(C(=O)O)cn2)nc1
InChIInChI=1S/C36H24N6O8/c43-33(44)21-1-5-25(37-17-21)9-13-29-30(14-10-26-6-2-22(18-38-26)34(45)46)42-32(16-12-28-8-4-24(20-40-28)36(49)50)31(41-29)15-11-27-7-3-23(19-39-27)35(47)48/h1-20H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyXWQBLAFYJLWJNE-UHFFFAOYSA-N
XLogP5.53
TPSA226.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid (CID 54492377) is 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C=Cc2nc(C=Cc3ccc(C(=O)O)cn3)c(C=Cc3ccc(C(=O)O)cn3)nc2C=Cc2ccc(C(=O)O)cn2)nc1.
What is the InChIKey of 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid?
The InChIKey is XWQBLAFYJLWJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6O8/c43-33(44)21-1-5-25(37-17-21)9-13-29-30(14-10-26-6-2-22(18-38-26)34(45)46)42-32(16-12-28-8-4-24(20-40-28)36(49)50)31(41-29)15-11-27-7-3-23(19-39-27)35(47)48/h1-20H,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid?
6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid has a molecular weight of 668.62 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3,5,6-tris[2-(5-carboxy-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 54492377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).