4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid

C27H18O6 — CID 22165122

IUPAC4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C27H18O6/c28-25(29)22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(18-14-8-3-9-15-18)23(26(30)31)24(22)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySLOGRQHBRHNIJZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.78
Rot. Bonds6

About 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid

4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid (PubChem CID 22165122) has the molecular formula C27H18O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
PubChem CID22165122
Molecular FormulaC27H18O6
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C27H18O6/c28-25(29)22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(18-14-8-3-9-15-18)23(26(30)31)24(22)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)
InChIKeySLOGRQHBRHNIJZ-UHFFFAOYSA-N
XLogP5.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[4-[2-(2,3-dicarboxy-4,5,6-triphenylphenyl)phenyl]phenyl]phenyl]-4,5,6-triphenylphthalic acid
CID 175738927
5-methyl-6-phenylbenzene-1,2,3,4-tetracarboxylic acid
CID 175443870
2-iodosyl-3,5,6-triphenylterephthalic acid
CID 23357487
1,2,3,4,5-pentakis-phenyl-6-[1,2,2-tris(2,3,4,5,6-pentakis-phenylphenyl)ethenyl]benzene
CID 90779931
4,5-diphenylbenzene-1,2,3-tricarboxylic acid
CID 91377985
5-amino-2,3-diphenylterephthalic acid
CID 174316349
hafnium;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;3,4,5,6-tetraphenylphthalic acid
CID 11984963
5,6-diphenylperylene-1,2,3,4-tetracarboxylic acid
CID 88716926
tetracyclo[8.6.0.02,7.011,16]hexadeca-1(10),2,4,6,8,11,13,15-octaene-8,9-dicarboxylic acid
CID 67709035
carbonic acid;2,3,4,5-tetraphenylthiophene
CID 23188696
2-hydroxy-4,5,6,7-tetraphenylisoindole-1,3-dione
CID 11328819
3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid
CID 139733778

Frequently Asked Questions

What is the IUPAC name of 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid?
The IUPAC name of 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid (CID 22165122) is 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid is O=C(O)c1c(C(=O)O)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid?
The InChIKey is SLOGRQHBRHNIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O6/c28-25(29)22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(18-14-8-3-9-15-18)23(26(30)31)24(22)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33).
What are the key properties of 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid?
4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid has a molecular weight of 438.44 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-triphenylbenzene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22165122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).