2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine

C46H36BBrN2O2 — CID 160631006

IUPAC2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine
SMILESBrc1cccc(-c2ccccn2)c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3cccc(-c4ccccn4)c3)c2)cc1
InChIInChI=1S/C23H17N.C12H11BO2.C11H8BrN/c1-2-8-18(9-3-1)19-10-6-11-20(16-19)21-12-7-13-22(17-21)23-14-4-5-15-24-23;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-17H;1-9,14-15H;1-8H
InChIKeyRHXQNCQFEYQDSV-UHFFFAOYSA-N
MW739.52 g/mol
LogP10.63
Rot. Bonds6

About 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine

2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine (PubChem CID 160631006) has the molecular formula C46H36BBrN2O2 and a molecular weight of 739.52 g/mol. Its IUPAC name is 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine
PubChem CID160631006
Molecular FormulaC46H36BBrN2O2
Molecular Weight739.52 g/mol
Exact Mass738.21
IUPAC Name2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine
SMILESBrc1cccc(-c2ccccn2)c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3cccc(-c4ccccn4)c3)c2)cc1
InChIInChI=1S/C23H17N.C12H11BO2.C11H8BrN/c1-2-8-18(9-3-1)19-10-6-11-20(16-19)21-12-7-13-22(17-21)23-14-4-5-15-24-23;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-17H;1-9,14-15H;1-8H
InChIKeyRHXQNCQFEYQDSV-UHFFFAOYSA-N
XLogP10.63
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.52
LogP ≤ 510.63
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
Pyridine, 2,2'-(5-bromo-1,3-phenylene)bis-
CID 11007216
4,6-Bis(4-bromophenyl)-2,2'-bipyridine
CID 68594727
(3,5-Di(pyridin-2-yl)phenyl)boronic acid
CID 71710985
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
5-[2-[3-[2-(4,6-Diphenyl-3-pyridinyl)phenyl]-5-[2-(4-fluorophenyl)phenyl]phenyl]phenyl]-2,4-diphenylpyridine
CID 122487918
5-[2-[3-[2-(4-Fluorophenyl)phenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-phenylpyridine
CID 134191312
5-[2-[3-[2-(4-Fluorophenyl)phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine
CID 134191313
1-Benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
1-[(3-Bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731090
5-[2-[3-[2-(4-fluorophenyl)phenyl]-5-[2-[6-[(3E)-hexa-1,3,5-trien-3-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
CID 145132400

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine?
The IUPAC name of 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine (CID 160631006) is 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine.
What is the SMILES notation for 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine?
The canonical SMILES for 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine is Brc1cccc(-c2ccccn2)c1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3cccc(-c4ccccn4)c3)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine?
The InChIKey is RHXQNCQFEYQDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N.C12H11BO2.C11H8BrN/c1-2-8-18(9-3-1)19-10-6-11-20(16-19)21-12-7-13-22(17-21)23-14-4-5-15-24-23;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-17H;1-9,14-15H;1-8H.
What are the key properties of 2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine?
2-(3-bromophenyl)pyridine;(3-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine has a molecular weight of 739.52 g/mol, XLogP of 10.63, 6 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-phenylphenyl)boronic acid;2-[3-(3-phenylphenyl)phenyl]pyridine is sourced from PubChem (CID 160631006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).