2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine

C46H52BBrN2O2 — CID 161260205

IUPAC2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine
SMILESBrc1cccc(-c2ccccn2)c1.CC(C)c1cc(-c2cccc(-c3ccccn3)c2)cc(C(C)C)c1.CC(C)c1cc(B(O)O)cc(C(C)C)c1
InChIInChI=1S/C23H25N.C12H19BO2.C11H8BrN/c1-16(2)20-13-21(17(3)4)15-22(14-20)18-8-7-9-19(12-18)23-10-5-6-11-24-23;1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h5-17H,1-4H3;5-9,14-15H,1-4H3;1-8H
InChIKeyVCLJARHIENUCDG-UHFFFAOYSA-N
MW755.65 g/mol
LogP11.79
Rot. Bonds8

About 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine

2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine (PubChem CID 161260205) has the molecular formula C46H52BBrN2O2 and a molecular weight of 755.65 g/mol. Its IUPAC name is 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine
PubChem CID161260205
Molecular FormulaC46H52BBrN2O2
Molecular Weight755.65 g/mol
Exact Mass754.33
IUPAC Name2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine
SMILESBrc1cccc(-c2ccccn2)c1.CC(C)c1cc(-c2cccc(-c3ccccn3)c2)cc(C(C)C)c1.CC(C)c1cc(B(O)O)cc(C(C)C)c1
InChIInChI=1S/C23H25N.C12H19BO2.C11H8BrN/c1-16(2)20-13-21(17(3)4)15-22(14-20)18-8-7-9-19(12-18)23-10-5-6-11-24-23;1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h5-17H,1-4H3;5-9,14-15H,1-4H3;1-8H
InChIKeyVCLJARHIENUCDG-UHFFFAOYSA-N
XLogP11.79
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.65
LogP ≤ 511.79
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

2-(4-Bromo-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908957
3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-2,5-diphenylpyridin-1-ium iodide
CID 177656488
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
4,6-Bis(4-bromophenyl)-2,2'-bipyridine
CID 68594727
5-Bromo-3-methyl-2-[5-methyl-6-(3-methyl-4-pyridin-3-ylphenyl)-3-pyridinyl]pyridine
CID 101564330
6'-(3-Bromo-phenyl)-2'-methyl-6-trifluoromethyl-[3,4']bipyridinyl
CID 67393554
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
3-Bromo-5-fluorobenzonitrile;3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]benzonitrile;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 159418327
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine?
The IUPAC name of 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine (CID 161260205) is 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine.
What is the SMILES notation for 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine?
The canonical SMILES for 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine is Brc1cccc(-c2ccccn2)c1.CC(C)c1cc(-c2cccc(-c3ccccn3)c2)cc(C(C)C)c1.CC(C)c1cc(B(O)O)cc(C(C)C)c1.
What is the InChIKey of 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine?
The InChIKey is VCLJARHIENUCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N.C12H19BO2.C11H8BrN/c1-16(2)20-13-21(17(3)4)15-22(14-20)18-8-7-9-19(12-18)23-10-5-6-11-24-23;1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h5-17H,1-4H3;5-9,14-15H,1-4H3;1-8H.
What are the key properties of 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine?
2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 755.65 g/mol, XLogP of 11.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)pyridine;[3,5-di(propan-2-yl)phenyl]boronic acid;2-[3-[3,5-di(propan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 161260205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).