5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid

C28H31BO4 — CID 123891293

IUPAC5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C(=O)O)cc(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C28H31BO4/c1-14-9-16(3)24(17(4)10-14)29(25-18(5)11-15(2)12-19(25)6)26-20(7)22(27(30)31)13-23(21(26)8)28(32)33/h9-13H,1-8H3,(H,30,31)(H,32,33)
InChIKeyQUSRTTSUKFTQQI-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.07
Rot. Bonds5

About 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid

5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 123891293) has the molecular formula C28H31BO4 and a molecular weight of 442.36 g/mol. Its IUPAC name is 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID123891293
Molecular FormulaC28H31BO4
Molecular Weight442.36 g/mol
Exact Mass442.23
IUPAC Name5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C(=O)O)cc(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C28H31BO4/c1-14-9-16(3)24(17(4)10-14)29(25-18(5)11-15(2)12-19(25)6)26-20(7)22(27(30)31)13-23(21(26)8)28(32)33/h9-13H,1-8H3,(H,30,31)(H,32,33)
InChIKeyQUSRTTSUKFTQQI-UHFFFAOYSA-N
XLogP4.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid (CID 123891293) is 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2c(C)c(C(=O)O)cc(C(=O)O)c2C)c(C)c1.
What is the InChIKey of 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is QUSRTTSUKFTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BO4/c1-14-9-16(3)24(17(4)10-14)29(25-18(5)11-15(2)12-19(25)6)26-20(7)22(27(30)31)13-23(21(26)8)28(32)33/h9-13H,1-8H3,(H,30,31)(H,32,33).
What are the key properties of 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid has a molecular weight of 442.36 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bis(2,4,6-trimethylphenyl)boranyl-4,6-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 123891293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).