6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid

C28H24O12 — CID 21388913

IUPAC6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)c(C23CC4CC(C2)CC(c2cc(C(=O)O)cc(C(=O)O)c2C(=O)O)(C4)C3)c1
InChIInChI=1S/C28H24O12/c29-21(30)13-2-15(23(33)34)19(25(37)38)17(4-13)27-6-11-1-12(7-27)9-28(8-11,10-27)18-5-14(22(31)32)3-16(24(35)36)20(18)26(39)40/h2-5,11-12H,1,6-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyOZSQWTZCYAPZSN-UHFFFAOYSA-N
MW552.49 g/mol
LogP3.67
Rot. Bonds8

About 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid

6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 21388913) has the molecular formula C28H24O12 and a molecular weight of 552.49 g/mol. Its IUPAC name is 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid
PubChem CID21388913
Molecular FormulaC28H24O12
Molecular Weight552.49 g/mol
Exact Mass552.13
IUPAC Name6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c(C(=O)O)c(C23CC4CC(C2)CC(c2cc(C(=O)O)cc(C(=O)O)c2C(=O)O)(C4)C3)c1
InChIInChI=1S/C28H24O12/c29-21(30)13-2-15(23(33)34)19(25(37)38)17(4-13)27-6-11-1-12(7-27)9-28(8-11,10-27)18-5-14(22(31)32)3-16(24(35)36)20(18)26(39)40/h2-5,11-12H,1,6-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyOZSQWTZCYAPZSN-UHFFFAOYSA-N
XLogP3.67
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-adamantyl)phthalic acid
CID 141137519
2-[2-[3-[2-(2-carboxyphenoxy)phenyl]-1-adamantyl]phenoxy]benzoic acid
CID 67520176
2,6-bis(1-adamantyl)benzoic acid
CID 122626178
benzene-1,2,3,4-tetracarboxylic acid;benzene-1,2,3,5-tetracarboxylic acid
CID 162258844
4-(1-adamantyl)-2,3-dihydroxybenzoic acid
CID 122509295
3-(1-adamantyl)-4-butylbenzoic acid
CID 14852537
5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 135164304
6-[8-(2,3,5-tricarboxyphenyl)octyl]benzene-1,2,4-tricarboxylic acid
CID 19899365
6-[4-(2,3,5-tricarboxyphenyl)phenyl]benzene-1,2,4-tricarboxylic acid
CID 56633128
calcium;hydride;2-hydroxybenzene-1,3,5-tricarboxylic acid
CID 174724690
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid (CID 21388913) is 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)O)c(C23CC4CC(C2)CC(c2cc(C(=O)O)cc(C(=O)O)c2C(=O)O)(C4)C3)c1.
What is the InChIKey of 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid?
The InChIKey is OZSQWTZCYAPZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O12/c29-21(30)13-2-15(23(33)34)19(25(37)38)17(4-13)27-6-11-1-12(7-27)9-28(8-11,10-27)18-5-14(22(31)32)3-16(24(35)36)20(18)26(39)40/h2-5,11-12H,1,6-10H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid?
6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 552.49 g/mol, XLogP of 3.67, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,3,5-tricarboxyphenyl)-1-adamantyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 21388913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).