benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine

C24H20N4O4 — CID 139190083

IUPACbenzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine
SMILESO=C(O)c1cccc(C(=O)O)c1.c1ccc(Nc2cccc(Nc3ccccn3)c2)nc1
InChIInChI=1S/C16H14N4.C8H6O4/c1-3-10-17-15(8-1)19-13-6-5-7-14(12-13)20-16-9-2-4-11-18-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-12H,(H,17,19)(H,18,20);1-4H,(H,9,10)(H,11,12)
InChIKeyQUUPMLCXLILDFG-UHFFFAOYSA-N
MW428.45 g/mol
LogP5.05
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine

benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine (PubChem CID 139190083) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine
PubChem CID139190083
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Namebenzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine
SMILESO=C(O)c1cccc(C(=O)O)c1.c1ccc(Nc2cccc(Nc3ccccn3)c2)nc1
InChIInChI=1S/C16H14N4.C8H6O4/c1-3-10-17-15(8-1)19-13-6-5-7-14(12-13)20-16-9-2-4-11-18-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-12H,(H,17,19)(H,18,20);1-4H,(H,9,10)(H,11,12)
InChIKeyQUUPMLCXLILDFG-UHFFFAOYSA-N
XLogP5.05
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
The IUPAC name of benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine (CID 139190083) is benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
The canonical SMILES for benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine is O=C(O)c1cccc(C(=O)O)c1.c1ccc(Nc2cccc(Nc3ccccn3)c2)nc1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
The InChIKey is QUUPMLCXLILDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4.C8H6O4/c1-3-10-17-15(8-1)19-13-6-5-7-14(12-13)20-16-9-2-4-11-18-16;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-12H,(H,17,19)(H,18,20);1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine?
benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine has a molecular weight of 428.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;1-N,3-N-dipyridin-2-ylbenzene-1,3-diamine is sourced from PubChem (CID 139190083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).