2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane

C47H56BBrN2O2 — CID 162005451

IUPAC2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane
SMILESBrc1cccc(-c2ccccn2)c1.C.CCCCCCc1ccc(-c2cccc(-c3ccccn3)c2)cc1.CCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C23H25N.C12H19BO2.C11H8BrN.CH4/c1-2-3-4-5-9-19-13-15-20(16-14-19)21-10-8-11-22(18-21)23-12-6-7-17-24-23;1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h6-8,10-18H,2-5,9H2,1H3;7-10,14-15H,2-6H2,1H3;1-8H;1H4
InChIKeyYSTSKSZWZDEYPQ-UHFFFAOYSA-N
MW771.69 g/mol
LogP12.17
Rot. Bonds14

About 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane

2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane (PubChem CID 162005451) has the molecular formula C47H56BBrN2O2 and a molecular weight of 771.69 g/mol. Its IUPAC name is 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane.

Molecular Properties

Compound Name2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane
PubChem CID162005451
Molecular FormulaC47H56BBrN2O2
Molecular Weight771.69 g/mol
Exact Mass770.36
IUPAC Name2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane
SMILESBrc1cccc(-c2ccccn2)c1.C.CCCCCCc1ccc(-c2cccc(-c3ccccn3)c2)cc1.CCCCCCc1ccc(B(O)O)cc1
InChIInChI=1S/C23H25N.C12H19BO2.C11H8BrN.CH4/c1-2-3-4-5-9-19-13-15-20(16-14-19)21-10-8-11-22(18-21)23-12-6-7-17-24-23;1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h6-8,10-18H,2-5,9H2,1H3;7-10,14-15H,2-6H2,1H3;1-8H;1H4
InChIKeyYSTSKSZWZDEYPQ-UHFFFAOYSA-N
XLogP12.17
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.69
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromophenyl)-5-(4-pentylphenyl)pyridine
CID 3126211
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-[4-(Bromomethyl)phenyl]-2-phenyl-6-pyridin-2-ylpyridine
CID 101517161
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
2-[4-(2-Bromophenyl)phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 122487760
2-[4-(2-Bromophenyl)phenyl]-5-(3-fluorophenyl)-4-methylpyridine
CID 122487763
2-[4-(2-Bromophenyl)phenyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]pyridine
CID 122487768
2-[4-[2-[3-[2-(4-Fluorophenyl)phenyl]-5-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-methylphenyl]pyridine
CID 122487917
(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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane?
The IUPAC name of 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane (CID 162005451) is 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane.
What is the SMILES notation for 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane?
The canonical SMILES for 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane is Brc1cccc(-c2ccccn2)c1.C.CCCCCCc1ccc(-c2cccc(-c3ccccn3)c2)cc1.CCCCCCc1ccc(B(O)O)cc1.
What is the InChIKey of 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane?
The InChIKey is YSTSKSZWZDEYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N.C12H19BO2.C11H8BrN.CH4/c1-2-3-4-5-9-19-13-15-20(16-14-19)21-10-8-11-22(18-21)23-12-6-7-17-24-23;1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h6-8,10-18H,2-5,9H2,1H3;7-10,14-15H,2-6H2,1H3;1-8H;1H4.
What are the key properties of 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane?
2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane has a molecular weight of 771.69 g/mol, XLogP of 12.17, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)pyridine;(4-hexylphenyl)boronic acid;2-[3-(4-hexylphenyl)phenyl]pyridine;methane is sourced from PubChem (CID 162005451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).