sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene

C73H79BBr2N4NaO5P — CID 158360251

IUPACsodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene
SMILESBrc1ccccn1.C.C=Cc1ccccc1.CB(O)O.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.O=Cc1ccccc1.O=Cc1ccccc1.O=Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C19H18BrP.C8H8.3C7H6O.3C6H7N.C5H4BrN.CH5BO2.CH4.Na.H/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-8-6-4-3-5-7-8;3*8-6-7-4-2-1-3-5-7;3*1-6-4-2-3-5-7-6;6-5-3-1-2-4-7-5;1-2(3)4;;;/h2-16H,1H3;2-7H,1H2;3*1-6H;3*2-5H,1H3;1-4H;3-4H,1H3;1H4;;/q;;;;;;;;;;;+1;-1
InChIKeyGTBDSNKZKGIUEX-UHFFFAOYSA-N
MW1317.04 g/mol
LogP14.14
Rot. Bonds7

About sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene

sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene (PubChem CID 158360251) has the molecular formula C73H79BBr2N4NaO5P and a molecular weight of 1317.04 g/mol. Its IUPAC name is sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene.

Molecular Properties

Compound Namesodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene
PubChem CID158360251
Molecular FormulaC73H79BBr2N4NaO5P
Molecular Weight1317.04 g/mol
Exact Mass1314.41
IUPAC Namesodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene
SMILESBrc1ccccn1.C.C=Cc1ccccc1.CB(O)O.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.O=Cc1ccccc1.O=Cc1ccccc1.O=Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C19H18BrP.C8H8.3C7H6O.3C6H7N.C5H4BrN.CH5BO2.CH4.Na.H/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-8-6-4-3-5-7-8;3*8-6-7-4-2-1-3-5-7;3*1-6-4-2-3-5-7-6;6-5-3-1-2-4-7-5;1-2(3)4;;;/h2-16H,1H3;2-7H,1H2;3*1-6H;3*2-5H,1H3;1-4H;3-4H,1H3;1H4;;/q;;;;;;;;;;;+1;-1
InChIKeyGTBDSNKZKGIUEX-UHFFFAOYSA-N
XLogP14.14
TPSA143.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.04
LogP ≤ 514.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-5-fluoropyridine-4-carbaldehyde;5-fluoro-2-[6-(trifluoromethyl)-3-pyridinyl]pyridine-4-carbaldehyde;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161426927
Bromo-[8-[dimethyl(trimethylsilyloxy)silyl]octyl]-triphenyl-lambda5-phosphane;6-bromopyridine-3-carbaldehyde;(4-cyanophenyl)boronic acid;4-[5-[9-[dimethyl(trimethylsilyloxy)silyl]nonyl]-2-pyridinyl]benzonitrile;bis(4-(5-formyl-2-pyridinyl)benzonitrile)
CID 157464061
Sodium;benzaldehyde;2-bromopyridine;hydride;methylboronic acid;bis(2-methylpyridine);styrene
CID 157674572
CID 157677535
CID 157677535
Acetaldehyde;2-bromopyridine;2-bromopyridine-4-carbaldehyde;ethane;bis([4-(hydroxymethyl)phenyl]boronic acid);4-pyridin-2-ylbenzaldehyde;bis((4-pyridin-2-ylphenyl)methanol)
CID 157734109
Bromo-[8-[dimethyl(trimethylsilyloxy)silyl]octyl]-triphenyl-lambda5-phosphane;5-bromopyridine-2-carbaldehyde;(4-cyanophenyl)boronic acid;4-[6-[9-[dimethyl(trimethylsilyloxy)silyl]nonyl]-3-pyridinyl]benzonitrile;bis(4-(6-formyl-3-pyridinyl)benzonitrile)
CID 158246317
Bromo-[8-[butyl(dimethyl)silyl]octyl]-triphenyl-lambda5-phosphane;6-bromopyridine-3-carbaldehyde;4-[5-[9-[butyl(dimethyl)silyl]nonyl]-2-pyridinyl]benzonitrile;(4-cyanophenyl)boronic acid;bis(4-(5-formyl-2-pyridinyl)benzonitrile)
CID 158371497
Bis(2-(3-bromobenzene-6-id-1-yl)pyridine);bromo-methyl-triphenyl-lambda5-phosphane;(3-formylphenyl)boronic acid;tris(iridium);tris(2-phenylpyridine);tetrakis(3-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
CID 158619167
Bis(bromo-[8-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]octyl]-triphenyl-lambda5-phosphane);6-bromopyridine-3-carbaldehyde;4-[5-[9-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]nonyl]-2-pyridinyl]benzonitrile;(4-cyanophenyl)boronic acid;bis(4-(5-formyl-2-pyridinyl)benzonitrile)
CID 158625249
Bromo-methyl-triphenyl-lambda5-phosphane;tris(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);bis(iridium(3+));tris(4-(3-pyridin-2-ylbenzene-4-id-1-yl)benzaldehyde)
CID 158670438
2-Bromopyridine-4-carbaldehyde;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)pyridine-4-carbaldehyde
CID 159317400
3-bromobenzaldehyde;4-(3-bromophenyl)-2,6-diphenylpyridine;(E)-3-(3-bromophenyl)-1-phenylprop-2-en-1-one;(2,5-difluorophenyl)boronic acid;4-[3-(2,5-difluorophenyl)phenyl]-2,6-diphenylpyridine;1-phenylethanone;1-phenyl-2-pyridin-1-ium-1-ylethanone;bromide
CID 159438195

Frequently Asked Questions

What is the IUPAC name of sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene?
The IUPAC name of sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene (CID 158360251) is sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene.
What is the SMILES notation for sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene?
The canonical SMILES for sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene is Brc1ccccn1.C.C=Cc1ccccc1.CB(O)O.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccn1.Cc1ccccn1.Cc1ccccn1.O=Cc1ccccc1.O=Cc1ccccc1.O=Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene?
The InChIKey is GTBDSNKZKGIUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrP.C8H8.3C7H6O.3C6H7N.C5H4BrN.CH5BO2.CH4.Na.H/c1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-2-8-6-4-3-5-7-8;3*8-6-7-4-2-1-3-5-7;3*1-6-4-2-3-5-7-6;6-5-3-1-2-4-7-5;1-2(3)4;;;/h2-16H,1H3;2-7H,1H2;3*1-6H;3*2-5H,1H3;1-4H;3-4H,1H3;1H4;;/q;;;;;;;;;;;+1;-1.
What are the key properties of sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene?
sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene has a molecular weight of 1317.04 g/mol, XLogP of 14.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzaldehyde;bromo-methyl-triphenyl-λ5-phosphane;2-bromopyridine;hydride;methane;methylboronic acid;tris(2-methylpyridine);styrene is sourced from PubChem (CID 158360251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).