lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid

C26H27BBrLiN2O2 — CID 157227029

IUPAClithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid
SMILESBrc1cncc(-c2ccccc2)c1.OB(O)c1cncc(-c2ccccc2)c1.[CH2-]CCC.[Li+]
InChIInChI=1S/C11H10BNO2.C11H8BrN.C4H9.Li/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9;12-11-6-10(7-13-8-11)9-4-2-1-3-5-9;1-3-4-2;/h1-8,14-15H;1-8H;1,3-4H2,2H3;/q;;-1;+1
InChIKeyCRHDCDNFJCBKGC-UHFFFAOYSA-N
MW497.17 g/mol
LogP2.56
Rot. Bonds4

About lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid

lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid (PubChem CID 157227029) has the molecular formula C26H27BBrLiN2O2 and a molecular weight of 497.17 g/mol. Its IUPAC name is lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Namelithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid
PubChem CID157227029
Molecular FormulaC26H27BBrLiN2O2
Molecular Weight497.17 g/mol
Exact Mass496.15
IUPAC Namelithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid
SMILESBrc1cncc(-c2ccccc2)c1.OB(O)c1cncc(-c2ccccc2)c1.[CH2-]CCC.[Li+]
InChIInChI=1S/C11H10BNO2.C11H8BrN.C4H9.Li/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9;12-11-6-10(7-13-8-11)9-4-2-1-3-5-9;1-3-4-2;/h1-8,14-15H;1-8H;1,3-4H2,2H3;/q;;-1;+1
InChIKeyCRHDCDNFJCBKGC-UHFFFAOYSA-N
XLogP2.56
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.17
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridin-4-ylpropylidene]hydroxylamine
CID 136166933
3-Bromo-5-phenylpyridine
CID 2762904
CID 24871308
CID 24871308
4-Bromo-2-[10-(4-bromoisoquinolin-2-ium-2-yl)decyl]isoquinolin-2-ium
CID 10395597
1,1'-Bis(4-boronobenzyl)-(4,4'-bipyridine)-1,1'-diium bromide
CID 10121147
3-[(E)-2-(4-bromophenyl)ethenyl]-1-methyl-2,5-diphenylpyridin-1-ium iodide
CID 177643203
3-[(E)-2-(3-bromophenyl)ethenyl]-1-methyl-2,5-diphenylpyridin-1-ium iodide
CID 177656488
[2-[[4-[1-[(2-Boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 10141585
4,6-Bis(4-bromophenyl)-2,2'-bipyridine
CID 68594727
5,5'-Dibromo-3,3'-bipyridine
CID 71159992
3,5-Bis(3-bromophenyl)pyridine
CID 118679682
[4-[[4-[1-[(4-Boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 10121148

Frequently Asked Questions

What is the IUPAC name of lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid?
The IUPAC name of lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid (CID 157227029) is lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid.
What is the SMILES notation for lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid?
The canonical SMILES for lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid is Brc1cncc(-c2ccccc2)c1.OB(O)c1cncc(-c2ccccc2)c1.[CH2-]CCC.[Li+].
What is the InChIKey of lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid?
The InChIKey is CRHDCDNFJCBKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BNO2.C11H8BrN.C4H9.Li/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9;12-11-6-10(7-13-8-11)9-4-2-1-3-5-9;1-3-4-2;/h1-8,14-15H;1-8H;1,3-4H2,2H3;/q;;-1;+1.
What are the key properties of lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid?
lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid has a molecular weight of 497.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-bromo-5-phenylpyridine;butane;(5-phenyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 157227029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).