2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine

C40H38NO7PPdS — CID 25041913

IUPAC2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine
SMILESCOc1cccc(OC)c1-c1ccccc1P(c1ccccc1-c1c(OC)cccc1OC)c1ccccc1S(=O)(=O)[O-].[CH3-].[Pd+2].c1ccncc1
InChIInChI=1S/C34H31O7PS.C5H5N.CH3.Pd/c1-38-25-15-11-16-26(39-2)33(25)23-13-5-7-19-29(23)42(31-21-9-10-22-32(31)43(35,36)37)30-20-8-6-14-24(30)34-27(40-3)17-12-18-28(34)41-4;1-2-4-6-5-3-1;;/h5-22H,1-4H3,(H,35,36,37);1-5H;1H3;/q;;-1;+2/p-1
InChIKeyLTYJYDQVFXVGDM-UHFFFAOYSA-M
MW814.21 g/mol
LogP7.25
Rot. Bonds10

About 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine

2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine (PubChem CID 25041913) has the molecular formula C40H38NO7PPdS and a molecular weight of 814.21 g/mol. Its IUPAC name is 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine.

Molecular Properties

Compound Name2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine
PubChem CID25041913
Molecular FormulaC40H38NO7PPdS
Molecular Weight814.21 g/mol
Exact Mass813.11
IUPAC Name2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine
SMILESCOc1cccc(OC)c1-c1ccccc1P(c1ccccc1-c1c(OC)cccc1OC)c1ccccc1S(=O)(=O)[O-].[CH3-].[Pd+2].c1ccncc1
InChIInChI=1S/C34H31O7PS.C5H5N.CH3.Pd/c1-38-25-15-11-16-26(39-2)33(25)23-13-5-7-19-29(23)42(31-21-9-10-22-32(31)43(35,36)37)30-20-8-6-14-24(30)34-27(40-3)17-12-18-28(34)41-4;1-2-4-6-5-3-1;;/h5-22H,1-4H3,(H,35,36,37);1-5H;1H3;/q;;-1;+2/p-1
InChIKeyLTYJYDQVFXVGDM-UHFFFAOYSA-M
XLogP7.25
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.21
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate);palladium(2+)
CID 162373258
2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;2,6-dimethylpyridine;palladium(2+)
CID 16756581
sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride
CID 139114968
lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride
CID 139147558
sodium 4-methoxy-3-methylazulene-1-sulfonate
CID 23690666
[2-(2,6-dimethoxyphenyl)phenyl]-methyl-phenylphosphane
CID 71713664
[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;sulfane
CID 134828499
acetic acid;[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;ruthenium
CID 10865680
dicyclohexyl-[2-(2,6-dimethoxyphenyl)phenyl]phosphane;palladium(2+)
CID 71494531
2-diphenylphosphanyl-6-methoxyphenol
CID 58759318
lithium 2-dichlorophosphanylbenzenesulfonate
CID 167508079
CID 69466165
CID 69466165

Frequently Asked Questions

What is the IUPAC name of 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine?
The IUPAC name of 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine (CID 25041913) is 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine.
What is the SMILES notation for 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine?
The canonical SMILES for 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine is COc1cccc(OC)c1-c1ccccc1P(c1ccccc1-c1c(OC)cccc1OC)c1ccccc1S(=O)(=O)[O-].[CH3-].[Pd+2].c1ccncc1.
What is the InChIKey of 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine?
The InChIKey is LTYJYDQVFXVGDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H31O7PS.C5H5N.CH3.Pd/c1-38-25-15-11-16-26(39-2)33(25)23-13-5-7-19-29(23)42(31-21-9-10-22-32(31)43(35,36)37)30-20-8-6-14-24(30)34-27(40-3)17-12-18-28(34)41-4;1-2-4-6-5-3-1;;/h5-22H,1-4H3,(H,35,36,37);1-5H;1H3;/q;;-1;+2/p-1.
What are the key properties of 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine?
2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine has a molecular weight of 814.21 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine is sourced from PubChem (CID 25041913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).