5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)

C40H34N4O8 — CID 139051405

IUPAC5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C16H10O8.2C12H12N2/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*3-10H,1-2H2
InChIKeyQFXYGQUUEZDQEX-UHFFFAOYSA-N
MW698.73 g/mol
LogP6.67
Rot. Bonds11

About 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)

5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine) (PubChem CID 139051405) has the molecular formula C40H34N4O8 and a molecular weight of 698.73 g/mol. Its IUPAC name is 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine).

Molecular Properties

Compound Name5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
PubChem CID139051405
Molecular FormulaC40H34N4O8
Molecular Weight698.73 g/mol
Exact Mass698.24
IUPAC Name5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
SMILESO=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1
InChIInChI=1S/C16H10O8.2C12H12N2/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*3-10H,1-2H2
InChIKeyQFXYGQUUEZDQEX-UHFFFAOYSA-N
XLogP6.67
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)?
The IUPAC name of 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine) (CID 139051405) is 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine).
What is the SMILES notation for 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)?
The canonical SMILES for 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine) is O=C(O)c1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1.c1cc(CCc2ccncc2)ccn1.c1cc(CCc2ccncc2)ccn1.
What is the InChIKey of 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)?
The InChIKey is QFXYGQUUEZDQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O8.2C12H12N2/c17-13(18)9-1-7(2-10(5-9)14(19)20)8-3-11(15(21)22)6-12(4-8)16(23)24;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);2*3-10H,1-2H2.
What are the key properties of 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)?
5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine) has a molecular weight of 698.73 g/mol, XLogP of 6.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine) is sourced from PubChem (CID 139051405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).