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

C31H20BN5O2 — CID 164839265

IUPAC[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(B(O)O)cc(-c4nc(-c5ccccc5)c5ccccc5n4)n3)cc2)cc1
InChIInChI=1S/C31H20BN5O2/c1-33-24-17-15-21(16-18-24)20-11-13-23(14-12-20)30-35-27(19-28(36-30)32(38)39)31-34-26-10-6-5-9-25(26)29(37-31)22-7-3-2-4-8-22/h2-19,38-39H
InChIKeyQXMOXRTZTAVQEW-UHFFFAOYSA-N
MW505.35 g/mol
LogP5.32
Rot. Bonds5

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

[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid (PubChem CID 164839265) has the molecular formula C31H20BN5O2 and a molecular weight of 505.35 g/mol. Its IUPAC name is [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid
PubChem CID164839265
Molecular FormulaC31H20BN5O2
Molecular Weight505.35 g/mol
Exact Mass505.17
IUPAC Name[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(B(O)O)cc(-c4nc(-c5ccccc5)c5ccccc5n4)n3)cc2)cc1
InChIInChI=1S/C31H20BN5O2/c1-33-24-17-15-21(16-18-24)20-11-13-23(14-12-20)30-35-27(19-28(36-30)32(38)39)31-34-26-10-6-5-9-25(26)29(37-31)22-7-3-2-4-8-22/h2-19,38-39H
InChIKeyQXMOXRTZTAVQEW-UHFFFAOYSA-N
XLogP5.32
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(4-isocyanophenyl)phenyl]phenyl]-2-phenylquinazoline
CID 176848086
[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
CID 171054914
[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]boronic acid
CID 140784841
2-[4-[4-(4-isocyanophenyl)phenyl]phenyl]-4-naphthalen-1-ylquinazoline
CID 162490367
4-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinazoline
CID 155156227
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
2-(3,5-diphenylphenyl)-4-phenylquinazoline
CID 155283512
2-(4-bromophenyl)-4-phenylquinazoline
CID 11325886
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
4-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 147782401
4-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163760027
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid?
The IUPAC name of [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid (CID 164839265) is [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid.
What is the SMILES notation for [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid?
The canonical SMILES for [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid is [C-]#[N+]c1ccc(-c2ccc(-c3nc(B(O)O)cc(-c4nc(-c5ccccc5)c5ccccc5n4)n3)cc2)cc1.
What is the InChIKey of [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid?
The InChIKey is QXMOXRTZTAVQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN5O2/c1-33-24-17-15-21(16-18-24)20-11-13-23(14-12-20)30-35-27(19-28(36-30)32(38)39)31-34-26-10-6-5-9-25(26)29(37-31)22-7-3-2-4-8-22/h2-19,38-39H.
What are the key properties of [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid?
[2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid has a molecular weight of 505.35 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-isocyanophenyl)phenyl]-6-(4-phenylquinazolin-2-yl)pyrimidin-4-yl]boronic acid is sourced from PubChem (CID 164839265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).