3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid

C31H37BO4 — CID 123636842

IUPAC3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid
SMILESCc1cc(C)c(B(c2c(C)c(C)c(C)c(C(=O)O)c2C)c2c(C)c(C)c(C)c(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C31H37BO4/c1-14-12-15(2)27(16(3)13-14)32(28-21(8)17(4)19(6)25(23(28)10)30(33)34)29-22(9)18(5)20(7)26(24(29)11)31(35)36/h12-13H,1-11H3,(H,33,34)(H,35,36)
InChIKeyIOFUNUBZMQTVHT-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.99
Rot. Bonds5

About 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid

3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid (PubChem CID 123636842) has the molecular formula C31H37BO4 and a molecular weight of 484.45 g/mol. Its IUPAC name is 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid
PubChem CID123636842
Molecular FormulaC31H37BO4
Molecular Weight484.45 g/mol
Exact Mass484.28
IUPAC Name3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid
SMILESCc1cc(C)c(B(c2c(C)c(C)c(C)c(C(=O)O)c2C)c2c(C)c(C)c(C)c(C(=O)O)c2C)c(C)c1
InChIInChI=1S/C31H37BO4/c1-14-12-15(2)27(16(3)13-14)32(28-21(8)17(4)19(6)25(23(28)10)30(33)34)29-22(9)18(5)20(7)26(24(29)11)31(35)36/h12-13H,1-11H3,(H,33,34)(H,35,36)
InChIKeyIOFUNUBZMQTVHT-UHFFFAOYSA-N
XLogP4.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid?
The IUPAC name of 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid (CID 123636842) is 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid.
What is the SMILES notation for 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid?
The canonical SMILES for 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid is Cc1cc(C)c(B(c2c(C)c(C)c(C)c(C(=O)O)c2C)c2c(C)c(C)c(C)c(C(=O)O)c2C)c(C)c1.
What is the InChIKey of 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid?
The InChIKey is IOFUNUBZMQTVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BO4/c1-14-12-15(2)27(16(3)13-14)32(28-21(8)17(4)19(6)25(23(28)10)30(33)34)29-22(9)18(5)20(7)26(24(29)11)31(35)36/h12-13H,1-11H3,(H,33,34)(H,35,36).
What are the key properties of 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid?
3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid has a molecular weight of 484.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-2,4,5,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)boranyl]-2,4,5,6-tetramethylbenzoic acid is sourced from PubChem (CID 123636842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).