bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)

C40H40N4O8 — CID 139059701

IUPACbis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/2C8H6O4.4C6H7N/c2*9-7(10)5-2-1-3-6(4-5)8(11)12;4*1-6-2-4-7-5-3-6/h2*1-4H,(H,9,10)(H,11,12);4*2-5H,1H3
InChIKeyVSGKAIUDLQLAAB-UHFFFAOYSA-N
MW704.78 g/mol
LogP7.73
Rot. Bonds4

About bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)

bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine) (PubChem CID 139059701) has the molecular formula C40H40N4O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine).

Molecular Properties

Compound Namebis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)
PubChem CID139059701
Molecular FormulaC40H40N4O8
Molecular Weight704.78 g/mol
Exact Mass704.28
IUPAC Namebis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)
SMILESCc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/2C8H6O4.4C6H7N/c2*9-7(10)5-2-1-3-6(4-5)8(11)12;4*1-6-2-4-7-5-3-6/h2*1-4H,(H,9,10)(H,11,12);4*2-5H,1H3
InChIKeyVSGKAIUDLQLAAB-UHFFFAOYSA-N
XLogP7.73
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)?
The IUPAC name of bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine) (CID 139059701) is bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine).
What is the SMILES notation for bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)?
The canonical SMILES for bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine) is Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.Cc1ccncc1.O=C(O)c1cccc(C(=O)O)c1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)?
The InChIKey is VSGKAIUDLQLAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H6O4.4C6H7N/c2*9-7(10)5-2-1-3-6(4-5)8(11)12;4*1-6-2-4-7-5-3-6/h2*1-4H,(H,9,10)(H,11,12);4*2-5H,1H3.
What are the key properties of bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine)?
bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine) has a molecular weight of 704.78 g/mol, XLogP of 7.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3-dicarboxylic acid);tetrakis(4-methylpyridine) is sourced from PubChem (CID 139059701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).