(4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine

C67H46BBr4N5O2 — CID 160526722

IUPAC(4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine
SMILESBrc1cc(Br)c(Br)cc1Br.OB(O)c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)c(-c4ccc(-c5ccccn5)cc4)cc3-c3ccc(-c4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C50H34N4.C11H10BNO2.C6H2Br4/c1-5-29-51-47(9-1)39-21-13-35(14-22-39)43-33-45(37-17-25-41(26-18-37)49-11-3-7-31-53-49)46(38-19-27-42(28-20-38)50-12-4-8-32-54-50)34-44(43)36-15-23-40(24-16-36)48-10-2-6-30-52-48;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11;7-3-1-4(8)6(10)2-5(3)9/h1-34H;1-8,14-15H;1-2H
InChIKeyQUZPUQRXLIDLEA-UHFFFAOYSA-N
MW1283.57 g/mol
LogP17.77
Rot. Bonds10

About (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine

(4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine (PubChem CID 160526722) has the molecular formula C67H46BBr4N5O2 and a molecular weight of 1283.57 g/mol. Its IUPAC name is (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine.

Molecular Properties

Compound Name(4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine
PubChem CID160526722
Molecular FormulaC67H46BBr4N5O2
Molecular Weight1283.57 g/mol
Exact Mass1279.05
IUPAC Name(4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine
SMILESBrc1cc(Br)c(Br)cc1Br.OB(O)c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)c(-c4ccc(-c5ccccn5)cc4)cc3-c3ccc(-c4ccccn4)cc3)cc2)nc1
InChIInChI=1S/C50H34N4.C11H10BNO2.C6H2Br4/c1-5-29-51-47(9-1)39-21-13-35(14-22-39)43-33-45(37-17-25-41(26-18-37)49-11-3-7-31-53-49)46(38-19-27-42(28-20-38)50-12-4-8-32-54-50)34-44(43)36-15-23-40(24-16-36)48-10-2-6-30-52-48;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11;7-3-1-4(8)6(10)2-5(3)9/h1-34H;1-8,14-15H;1-2H
InChIKeyQUZPUQRXLIDLEA-UHFFFAOYSA-N
XLogP17.77
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.57
LogP ≤ 517.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-(4-phenyl-6-pyridin-2-ylpyrimidin-2-yl)phenyl]boronic acid
CID 156900610
2-(3,4-dibromophenyl)pyridine
CID 628679
[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)phenyl]boronic acid
CID 99738175
2-(3-bromo-4-chlorophenyl)pyridine
CID 122381935
boric acid;2-naphthalen-2-ylpyridine
CID 175005821
2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 122487708
bis(iridium);tetrakis(4-pyridin-2-ylphenol)
CID 173084104
(2-bromophenyl)boronic acid;2-(2-bromophenyl)pyridine;2-bromopyridine
CID 160893517
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 134313268
[3-[2-isoquinolin-4-yl-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 123998019
4-(4-bromophenyl)-2-phenyl-6-pyridin-2-ylpyrimidine;(4-carbazol-9-ylphenyl)boronic acid;methane;9-[4-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 158427780
(4-methylphenyl)boronic acid;1,3,6,8-tetrabromopyrene;1,3,6,8-tetrakis(4-methylphenyl)pyrene
CID 159460743

Frequently Asked Questions

What is the IUPAC name of (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine?
The IUPAC name of (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine (CID 160526722) is (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine.
What is the SMILES notation for (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine?
The canonical SMILES for (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine is Brc1cc(Br)c(Br)cc1Br.OB(O)c1ccc(-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)c(-c4ccc(-c5ccccn5)cc4)cc3-c3ccc(-c4ccccn4)cc3)cc2)nc1.
What is the InChIKey of (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine?
The InChIKey is QUZPUQRXLIDLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4.C11H10BNO2.C6H2Br4/c1-5-29-51-47(9-1)39-21-13-35(14-22-39)43-33-45(37-17-25-41(26-18-37)49-11-3-7-31-53-49)46(38-19-27-42(28-20-38)50-12-4-8-32-54-50)34-44(43)36-15-23-40(24-16-36)48-10-2-6-30-52-48;14-12(15)10-6-4-9(5-7-10)11-3-1-2-8-13-11;7-3-1-4(8)6(10)2-5(3)9/h1-34H;1-8,14-15H;1-2H.
What are the key properties of (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine?
(4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine has a molecular weight of 1283.57 g/mol, XLogP of 17.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-2-ylphenyl)boronic acid;1,2,4,5-tetrabromobenzene;2-[4-[2,4,5-tris(4-pyridin-2-ylphenyl)phenyl]phenyl]pyridine is sourced from PubChem (CID 160526722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).