2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

C40H30N4O8 — CID 139147402

IUPAC2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C16H10O8.2C12H10N2/c17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)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*1-10H/b;2*2-1+
InChIKeyDKQOYEIILKPOMT-LVEZLNDCSA-N
MW694.70 g/mol
LogP7.44
Rot. Bonds9

About 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)

2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (PubChem CID 139147402) has the molecular formula C40H30N4O8 and a molecular weight of 694.70 g/mol. Its IUPAC name is 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).

Molecular Properties

Compound Name2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
PubChem CID139147402
Molecular FormulaC40H30N4O8
Molecular Weight694.70 g/mol
Exact Mass694.21
IUPAC Name2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C16H10O8.2C12H10N2/c17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)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*1-10H/b;2*2-1+
InChIKeyDKQOYEIILKPOMT-LVEZLNDCSA-N
XLogP7.44
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.70
LogP ≤ 57.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The IUPAC name of 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) (CID 139147402) is 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine).
What is the SMILES notation for 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The canonical SMILES for 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.O=C(O)c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
The InChIKey is DKQOYEIILKPOMT-LVEZLNDCSA-N. The full InChI is InChI=1S/C16H10O8.2C12H10N2/c17-13(18)7-3-1-4-8(14(19)20)11(7)12-9(15(21)22)5-2-6-10(12)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*1-10H/b;2*2-1+.
What are the key properties of 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)?
2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) has a molecular weight of 694.70 g/mol, XLogP of 7.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine) is sourced from PubChem (CID 139147402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).