[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid

C16H13BO2 — CID 170691102

IUPAC[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc(B(O)O)ccc3c2)c([2H])c1[2H]
InChIInChI=1S/C16H13BO2/c18-17(19)16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12/h1-11,18-19H/i1D,2D,3D,4D,5D
InChIKeyXDKCHGWZDWHBQO-RALIUCGRSA-N
MW253.12 g/mol
LogP2.19
Rot. Bonds2

About [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid

[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid (PubChem CID 170691102) has the molecular formula C16H13BO2 and a molecular weight of 253.12 g/mol. Its IUPAC name is [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid
PubChem CID170691102
Molecular FormulaC16H13BO2
Molecular Weight253.12 g/mol
Exact Mass253.13
IUPAC Name[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3cc(B(O)O)ccc3c2)c([2H])c1[2H]
InChIInChI=1S/C16H13BO2/c18-17(19)16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12/h1-11,18-19H/i1D,2D,3D,4D,5D
InChIKeyXDKCHGWZDWHBQO-RALIUCGRSA-N
XLogP2.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.12
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-1,2,3,4,5,6,7,8,10-nonadeuterioanthracene;naphthalen-2-ylboronic acid;1,2,3,4,5,6,7,8,9-nonadeuterio-10-naphthalen-2-ylanthracene
CID 158325339
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
[6-(4-trimethylsilylphenyl)naphthalen-2-yl]boronic acid
CID 142699769
2,4-dinaphthalen-2-yl-6-[7-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-1,3,5-triazine
CID 164970097
(6-dibenzofuran-2-ylnaphthalen-2-yl)boronic acid
CID 67422872
2,3,5,6-tetradeuterio-N,N-bis(3-naphthalen-2-ylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)aniline
CID 171451372
2,3,5,6-tetradeuterio-4-naphthalen-2-yl-N-(3-naphthalen-2-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452175
2-chloro-4-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 171587082
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 171452428
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171451879
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451790
2H-isoindol-5-ylboronic acid
CID 150634351

Frequently Asked Questions

What is the IUPAC name of [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid?
The IUPAC name of [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid (CID 170691102) is [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid.
What is the SMILES notation for [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid?
The canonical SMILES for [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid is [2H]c1c([2H])c([2H])c(-c2ccc3cc(B(O)O)ccc3c2)c([2H])c1[2H].
What is the InChIKey of [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid?
The InChIKey is XDKCHGWZDWHBQO-RALIUCGRSA-N. The full InChI is InChI=1S/C16H13BO2/c18-17(19)16-9-8-14-10-13(6-7-15(14)11-16)12-4-2-1-3-5-12/h1-11,18-19H/i1D,2D,3D,4D,5D.
What are the key properties of [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid?
[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid has a molecular weight of 253.12 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]boronic acid is sourced from PubChem (CID 170691102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).