[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid

C28H21BN2O2 — CID 154791888

IUPAC[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid
SMILESOB(O)c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H21BN2O2/c32-29(33)24-19-11-10-18-23(24)28-27(22-16-8-3-9-17-22)30-25(20-12-4-1-5-13-20)26(31-28)21-14-6-2-7-15-21/h1-19,32-33H
InChIKeyNYXXZJRKBMUSAX-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.82
Rot. Bonds5

About [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid

[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid (PubChem CID 154791888) has the molecular formula C28H21BN2O2 and a molecular weight of 428.30 g/mol. Its IUPAC name is [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid
PubChem CID154791888
Molecular FormulaC28H21BN2O2
Molecular Weight428.30 g/mol
Exact Mass428.17
IUPAC Name[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid
SMILESOB(O)c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H21BN2O2/c32-29(33)24-19-11-10-18-23(24)28-27(22-16-8-3-9-17-22)30-25(20-12-4-1-5-13-20)26(31-28)21-14-6-2-7-15-21/h1-19,32-33H
InChIKeyNYXXZJRKBMUSAX-UHFFFAOYSA-N
XLogP4.82
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid?
The IUPAC name of [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid (CID 154791888) is [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid.
What is the SMILES notation for [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid?
The canonical SMILES for [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid is OB(O)c1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid?
The InChIKey is NYXXZJRKBMUSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BN2O2/c32-29(33)24-19-11-10-18-23(24)28-27(22-16-8-3-9-17-22)30-25(20-12-4-1-5-13-20)26(31-28)21-14-6-2-7-15-21/h1-19,32-33H.
What are the key properties of [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid?
[2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid has a molecular weight of 428.30 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5,6-triphenylpyrazin-2-yl)phenyl]boronic acid is sourced from PubChem (CID 154791888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).