2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid

C36H22O16 — CID 126611909

IUPAC2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2cc(C(=O)O)c(-c3c(C(=O)O)cc(CCc4cc(C(=O)O)cc(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1
InChIInChI=1S/C36H22O16/c37-29(38)19-5-15(6-20(13-19)30(39)40)1-3-17-9-23(33(45)46)27(24(10-17)34(47)48)28-25(35(49)50)11-18(12-26(28)36(51)52)4-2-16-7-21(31(41)42)14-22(8-16)32(43)44/h5-14H,1,3H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyFVMYLSMLMNPFFX-UHFFFAOYSA-N
MW710.56 g/mol
LogP4.12
Rot. Bonds12

About 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid

2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 126611909) has the molecular formula C36H22O16 and a molecular weight of 710.56 g/mol. Its IUPAC name is 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID126611909
Molecular FormulaC36H22O16
Molecular Weight710.56 g/mol
Exact Mass710.09
IUPAC Name2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C#Cc2cc(C(=O)O)c(-c3c(C(=O)O)cc(CCc4cc(C(=O)O)cc(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1
InChIInChI=1S/C36H22O16/c37-29(38)19-5-15(6-20(13-19)30(39)40)1-3-17-9-23(33(45)46)27(24(10-17)34(47)48)28-25(35(49)50)11-18(12-26(28)36(51)52)4-2-16-7-21(31(41)42)14-22(8-16)32(43)44/h5-14H,1,3H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyFVMYLSMLMNPFFX-UHFFFAOYSA-N
XLogP4.12
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.56
LogP ≤ 54.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
5-[2-(3,5-diphenylphenyl)ethynyl]benzene-1,3-dicarboxylic acid
CID 175949462
3-carbonochloridoyl-5-(2-phenylethynyl)benzoic acid
CID 140530012
5-[4-[3-[4-[3-carboxy-5-(1-hydroxyethenyl)phenyl]buta-1,3-diynyl]-5-[4-(3,5-dicarboxyphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzene-1,3-dicarboxylic acid
CID 118591984
3-[4-(3-carboxy-5-chlorophenyl)buta-1,3-diynyl]-5-chlorobenzoic acid
CID 19870020
5-[2-[7-[2-(3,5-dicarboxyphenyl)ethynyl]-1,8-naphthyridin-2-yl]ethynyl]benzene-1,3-dicarboxylic acid
CID 71292662
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid (CID 126611909) is 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C#Cc2cc(C(=O)O)c(-c3c(C(=O)O)cc(CCc4cc(C(=O)O)cc(C(=O)O)c4)cc3C(=O)O)c(C(=O)O)c2)cc(C(=O)O)c1.
What is the InChIKey of 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FVMYLSMLMNPFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O16/c37-29(38)19-5-15(6-20(13-19)30(39)40)1-3-17-9-23(33(45)46)27(24(10-17)34(47)48)28-25(35(49)50)11-18(12-26(28)36(51)52)4-2-16-7-21(31(41)42)14-22(8-16)32(43)44/h5-14H,1,3H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid?
2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 710.56 g/mol, XLogP of 4.12, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dicarboxy-4-[2-(3,5-dicarboxyphenyl)ethynyl]phenyl]-5-[2-(3,5-dicarboxyphenyl)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 126611909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).