[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid

C28H21BN2O2 — CID 156900613

IUPAC[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C28H21BN2O2/c32-29(33)25-13-7-12-24(18-25)27-19-26(22-10-5-2-6-11-22)30-28(31-27)23-16-14-21(15-17-23)20-8-3-1-4-9-20/h1-19,32-33H
InChIKeyHWKLGKNGLYVWDU-UHFFFAOYSA-N
MW428.30 g/mol
LogP4.82
Rot. Bonds5

About [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid

[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid (PubChem CID 156900613) has the molecular formula C28H21BN2O2 and a molecular weight of 428.30 g/mol. Its IUPAC name is [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
PubChem CID156900613
Molecular FormulaC28H21BN2O2
Molecular Weight428.30 g/mol
Exact Mass428.17
IUPAC Name[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
SMILESOB(O)c1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C28H21BN2O2/c32-29(33)25-13-7-12-24(18-25)27-19-26(22-10-5-2-6-11-22)30-28(31-27)23-16-14-21(15-17-23)20-8-3-1-4-9-20/h1-19,32-33H
InChIKeyHWKLGKNGLYVWDU-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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Related Compounds

4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
CID 163457362
[3-(4-phenylphenyl)phenyl]boronic acid
CID 71235180
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
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
4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine
CID 159075593
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
CID 140784841
[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
CID 171054914
4-[3-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-[4-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163795060
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-phenyl-6-[4-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 163630452
[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]boronic acid
CID 156900610
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

Frequently Asked Questions

What is the IUPAC name of [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
The IUPAC name of [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid (CID 156900613) is [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
The canonical SMILES for [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid is OB(O)c1cccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.
What is the InChIKey of [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
The InChIKey is HWKLGKNGLYVWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BN2O2/c32-29(33)25-13-7-12-24(18-25)27-19-26(22-10-5-2-6-11-22)30-28(31-27)23-16-14-21(15-17-23)20-8-3-1-4-9-20/h1-19,32-33H.
What are the key properties of [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid?
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-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 [3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid is sourced from PubChem (CID 156900613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).