4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)

C38H26N4O8 — CID 139052085

IUPAC4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
SMILESN#Cc1ccc(/C=C/c2cc[nH+]cc2)cc1.N#Cc1ccc(/C=C/c2cc[nH+]cc2)cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C14H10N2.C10H6O8/c2*15-11-14-5-3-12(4-6-14)1-2-13-7-9-16-10-8-13;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;
InChIKeyQFFCGVBKGDIFQX-BUOKYLHBSA-N
MW666.65 g/mol
LogP2.90
Rot. Bonds8

About 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)

4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) (PubChem CID 139052085) has the molecular formula C38H26N4O8 and a molecular weight of 666.65 g/mol. Its IUPAC name is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile).

Molecular Properties

Compound Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
PubChem CID139052085
Molecular FormulaC38H26N4O8
Molecular Weight666.65 g/mol
Exact Mass666.18
IUPAC Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
SMILESN#Cc1ccc(/C=C/c2cc[nH+]cc2)cc1.N#Cc1ccc(/C=C/c2cc[nH+]cc2)cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C14H10N2.C10H6O8/c2*15-11-14-5-3-12(4-6-14)1-2-13-7-9-16-10-8-13;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;
InChIKeyQFFCGVBKGDIFQX-BUOKYLHBSA-N
XLogP2.90
TPSA230.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.65
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
The IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) (CID 139052085) is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile).
What is the SMILES notation for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
The canonical SMILES for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) is N#Cc1ccc(/C=C/c2cc[nH+]cc2)cc1.N#Cc1ccc(/C=C/c2cc[nH+]cc2)cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
The InChIKey is QFFCGVBKGDIFQX-BUOKYLHBSA-N. The full InChI is InChI=1S/2C14H10N2.C10H6O8/c2*15-11-14-5-3-12(4-6-14)1-2-13-7-9-16-10-8-13;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*2-1+;.
What are the key properties of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) has a molecular weight of 666.65 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) is sourced from PubChem (CID 139052085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).