[2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid

C12H11BO3 — CID 171588911

IUPAC[2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(O)c(B(O)O)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C12H11BO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14-16H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyRIPJFTPXSYSECG-PGRXLJNUSA-N
MW222.08 g/mol
LogP0.74
Rot. Bonds2

About [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid

[2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid (PubChem CID 171588911) has the molecular formula C12H11BO3 and a molecular weight of 222.08 g/mol. Its IUPAC name is [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
PubChem CID171588911
Molecular FormulaC12H11BO3
Molecular Weight222.08 g/mol
Exact Mass222.13
IUPAC Name[2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(O)c(B(O)O)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C12H11BO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14-16H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyRIPJFTPXSYSECG-PGRXLJNUSA-N
XLogP0.74
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-bromo-2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzene
CID 87220728
2,3,4,5-tetradeuterio-6-[2,3,4,6-tetradeuterio-5-[4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5-tetradeuterio-6-hydroxyphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenol
CID 177070747
1,2,3,4,5-pentadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)benzene;2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 88961806
[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid
CID 170691102
1,2,3,4,5-pentadeuterio-6-[3-methyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]benzene
CID 158853164
2,3,4,6-tetradeuterio-5-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino]phenyl]phenol
CID 162782229
1,2,3,4,5-pentadeuterio-6-(3,5-dibromo-2,4,6-trideuteriophenyl)benzene
CID 170663253
[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]boronic acid
CID 172509567
triphenyl-[2,4,6-trideuterio-3-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane
CID 170660160
(2,3,4,5-tetradeuterio-6-methylsulfinylphenyl)boronic acid
CID 171588974
4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-ol
CID 58251687
1,2,3,4,5,6,7-heptadeuterio-10-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)anthracene
CID 166571661

Frequently Asked Questions

What is the IUPAC name of [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?
The IUPAC name of [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid (CID 171588911) is [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid.
What is the SMILES notation for [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?
The canonical SMILES for [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(O)c(B(O)O)c2[2H])c([2H])c1[2H].
What is the InChIKey of [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?
The InChIKey is RIPJFTPXSYSECG-PGRXLJNUSA-N. The full InChI is InChI=1S/C12H11BO3/c14-12-7-6-10(8-11(12)13(15)16)9-4-2-1-3-5-9/h1-8,14-16H/i1D,2D,3D,4D,5D,6D,7D,8D.
What are the key properties of [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid?
[2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid has a molecular weight of 222.08 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-trideuterio-6-hydroxy-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid is sourced from PubChem (CID 171588911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).