5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid

C27H15N3O12 — CID 177256099

IUPAC5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2nnnc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C27H15N3O12/c31-22(32)13-1-10(2-14(7-13)23(33)34)19-20(11-3-15(24(35)36)8-16(4-11)25(37)38)28-30-29-21(19)12-5-17(26(39)40)9-18(6-12)27(41)42/h1-9H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyLCRKYQILILUWMJ-UHFFFAOYSA-N
MW573.43 g/mol
LogP3.06
Rot. Bonds9

About 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid

5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid (PubChem CID 177256099) has the molecular formula C27H15N3O12 and a molecular weight of 573.43 g/mol. Its IUPAC name is 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid
PubChem CID177256099
Molecular FormulaC27H15N3O12
Molecular Weight573.43 g/mol
Exact Mass573.07
IUPAC Name5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2nnnc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2-c2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C27H15N3O12/c31-22(32)13-1-10(2-14(7-13)23(33)34)19-20(11-3-15(24(35)36)8-16(4-11)25(37)38)28-30-29-21(19)12-5-17(26(39)40)9-18(6-12)27(41)42/h1-9H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKeyLCRKYQILILUWMJ-UHFFFAOYSA-N
XLogP3.06
TPSA262.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 118103007
5-[4-(3,5-dicarboxyphenyl)phthalazin-1-yl]benzene-1,3-dicarboxylic acid
CID 118395724
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
5-(2,3,4,5,6-pentafluorophenyl)benzene-1,3-dicarboxylic acid
CID 177395846
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
5-(3-carboxy-5-chlorophenyl)benzene-1,3-dicarboxylic acid
CID 53228361
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid (CID 177256099) is 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2nnnc(-c3cc(C(=O)O)cc(C(=O)O)c3)c2-c2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is LCRKYQILILUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3O12/c31-22(32)13-1-10(2-14(7-13)23(33)34)19-20(11-3-15(24(35)36)8-16(4-11)25(37)38)28-30-29-21(19)12-5-17(26(39)40)9-18(6-12)27(41)42/h1-9H,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid?
5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 573.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,6-bis(3,5-dicarboxyphenyl)triazin-5-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 177256099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).