(4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone

C48H36BBrN2O4 — CID 160547584

IUPAC(4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone
SMILESBrc1ccc(-c2ccccn2)cc1.O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccccn3)cc2)cc1.O=C(c1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C24H17NO.C13H11BO3.C11H8BrN/c26-24(21-6-2-1-3-7-21)22-15-11-19(12-16-22)18-9-13-20(14-10-18)23-8-4-5-17-25-23;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-17H;1-9,16-17H;1-8H
InChIKeyQXQCFTOONUOJTH-UHFFFAOYSA-N
MW795.54 g/mol
LogP9.76
Rot. Bonds8

About (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone

(4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone (PubChem CID 160547584) has the molecular formula C48H36BBrN2O4 and a molecular weight of 795.54 g/mol. Its IUPAC name is (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone
PubChem CID160547584
Molecular FormulaC48H36BBrN2O4
Molecular Weight795.54 g/mol
Exact Mass794.20
IUPAC Name(4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone
SMILESBrc1ccc(-c2ccccn2)cc1.O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccccn3)cc2)cc1.O=C(c1ccccc1)c1ccc(B(O)O)cc1
InChIInChI=1S/C24H17NO.C13H11BO3.C11H8BrN/c26-24(21-6-2-1-3-7-21)22-15-11-19(12-16-22)18-9-13-20(14-10-18)23-8-4-5-17-25-23;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-17H;1-9,16-17H;1-8H
InChIKeyQXQCFTOONUOJTH-UHFFFAOYSA-N
XLogP9.76
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.54
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone?
The IUPAC name of (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone (CID 160547584) is (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone.
What is the SMILES notation for (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone?
The canonical SMILES for (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone is Brc1ccc(-c2ccccn2)cc1.O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccccn3)cc2)cc1.O=C(c1ccccc1)c1ccc(B(O)O)cc1.
What is the InChIKey of (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone?
The InChIKey is QXQCFTOONUOJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO.C13H11BO3.C11H8BrN/c26-24(21-6-2-1-3-7-21)22-15-11-19(12-16-22)18-9-13-20(14-10-18)23-8-4-5-17-25-23;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11/h1-17H;1-9,16-17H;1-8H.
What are the key properties of (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone?
(4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone has a molecular weight of 795.54 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)boronic acid;2-(4-bromophenyl)pyridine;phenyl-[4-(4-pyridin-2-ylphenyl)phenyl]methanone is sourced from PubChem (CID 160547584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).