4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine

C38H26BBrF2N2O2 — CID 160736725

IUPAC4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine
SMILESBrc1cccc(C#Cc2ccncc2)c1.Fc1cccc(-c2cccc(C#Cc3ccncc3)c2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C19H12FN.C13H8BrN.C6H6BFO2/c20-19-6-2-5-18(14-19)17-4-1-3-16(13-17)8-7-15-9-11-21-12-10-15;14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11;8-6-3-1-2-5(4-6)7(9)10/h1-6,9-14H;1-3,6-10H;1-4,9-10H
InChIKeyRVAXUIXXFGABMB-UHFFFAOYSA-N
MW671.35 g/mol
LogP7.04
Rot. Bonds2

About 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine

4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine (PubChem CID 160736725) has the molecular formula C38H26BBrF2N2O2 and a molecular weight of 671.35 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine
PubChem CID160736725
Molecular FormulaC38H26BBrF2N2O2
Molecular Weight671.35 g/mol
Exact Mass670.12
IUPAC Name4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine
SMILESBrc1cccc(C#Cc2ccncc2)c1.Fc1cccc(-c2cccc(C#Cc3ccncc3)c2)c1.OB(O)c1cccc(F)c1
InChIInChI=1S/C19H12FN.C13H8BrN.C6H6BFO2/c20-19-6-2-5-18(14-19)17-4-1-3-16(13-17)8-7-15-9-11-21-12-10-15;14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11;8-6-3-1-2-5(4-6)7(9)10/h1-6,9-14H;1-3,6-10H;1-4,9-10H
InChIKeyRVAXUIXXFGABMB-UHFFFAOYSA-N
XLogP7.04
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.35
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[2,3-Bis(2-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333347
5-[[2,3-Bis(3-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333352
5-[[2,3-Bis(4-fluorophenyl)phenyl]methyl]-2-bromopyridine
CID 21333402
3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)pyridin-3-yl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 89986864
1-[(3-Bromophenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731090
1-Benzyl-4-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731637
1-Benzyl-4-bromopyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731949
2-Benzyl-8-bromoisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740250
3-[4-[2-[2,4,6-Trifluoro-3,5-bis[2-(4-pyridin-3-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
CID 156756894
1-Bromo-2-iodo-4-(trifluoromethyl)benzene;4-[2-bromo-5-(trifluoromethyl)phenyl]pyridine;pyridin-4-ylboronic acid;[2-pyridin-4-yl-4-(trifluoromethyl)phenyl]boronic acid
CID 157185677
(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-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 158865690

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine?
The IUPAC name of 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine (CID 160736725) is 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine is Brc1cccc(C#Cc2ccncc2)c1.Fc1cccc(-c2cccc(C#Cc3ccncc3)c2)c1.OB(O)c1cccc(F)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine?
The InChIKey is RVAXUIXXFGABMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN.C13H8BrN.C6H6BFO2/c20-19-6-2-5-18(14-19)17-4-1-3-16(13-17)8-7-15-9-11-21-12-10-15;14-13-3-1-2-12(10-13)5-4-11-6-8-15-9-7-11;8-6-3-1-2-5(4-6)7(9)10/h1-6,9-14H;1-3,6-10H;1-4,9-10H.
What are the key properties of 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine?
4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine has a molecular weight of 671.35 g/mol, XLogP of 7.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)ethynyl]pyridine;(3-fluorophenyl)boronic acid;4-[2-[3-(3-fluorophenyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 160736725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).