[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid

C22H17BN2O2 — CID 140784841

IUPAC[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
SMILESOB(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H17BN2O2/c26-23(27)21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15,26-27H
InChIKeyDTSBNHARXUTECC-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.16
Rot. Bonds4

About [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid

[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid (PubChem CID 140784841) has the molecular formula C22H17BN2O2 and a molecular weight of 352.20 g/mol. Its IUPAC name is [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid.

Molecular Properties

Compound Name[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
PubChem CID140784841
Molecular FormulaC22H17BN2O2
Molecular Weight352.20 g/mol
Exact Mass352.14
IUPAC Name[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
SMILESOB(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C22H17BN2O2/c26-23(27)21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15,26-27H
InChIKeyDTSBNHARXUTECC-UHFFFAOYSA-N
XLogP3.16
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
CID 171054914
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 156900613
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid
CID 164839265
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163428820
2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[4-[6-phenyl-2-[3-(4-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163428819
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-phenyl-4-(4-pyridin-4-ylphenyl)-6-[4-(4-pyridin-4-ylphenyl)phenyl]pyrimidine
CID 121289840
2-[3-[3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 167381341
4-chloro-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158883215

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid?
The IUPAC name of [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid (CID 140784841) is [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid.
What is the SMILES notation for [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid?
The canonical SMILES for [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid is OB(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid?
The InChIKey is DTSBNHARXUTECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BN2O2/c26-23(27)21-15-20(24-22(25-21)19-9-5-2-6-10-19)18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1-15,26-27H.
What are the key properties of [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid?
[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid has a molecular weight of 352.20 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid is sourced from PubChem (CID 140784841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).