butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline

C39H69NO3PPdS- — CID 175985152

IUPACbutyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCCPCCCC.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C26H55P.C12H10N.CH4O3S.Pd/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-25-6-4-2;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h27H,3-26H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyRCMUCLOZZATVPF-UHFFFAOYSA-N
MW769.45 g/mol
LogP12.52
Rot. Bonds25

About butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline

butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline (PubChem CID 175985152) has the molecular formula C39H69NO3PPdS- and a molecular weight of 769.45 g/mol. Its IUPAC name is butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline.

Molecular Properties

Compound Namebutyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
PubChem CID175985152
Molecular FormulaC39H69NO3PPdS-
Molecular Weight769.45 g/mol
Exact Mass768.38
IUPAC Namebutyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
SMILESCCCCCCCCCCCCCCCCCCCCCCPCCCC.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C26H55P.C12H10N.CH4O3S.Pd/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-25-6-4-2;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h27H,3-26H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyRCMUCLOZZATVPF-UHFFFAOYSA-N
XLogP12.52
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.45
LogP ≤ 512.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
The IUPAC name of butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline (CID 175985152) is butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline.
What is the SMILES notation for butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
The canonical SMILES for butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline is CCCCCCCCCCCCCCCCCCCCCCPCCCC.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
The InChIKey is RCMUCLOZZATVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55P.C12H10N.CH4O3S.Pd/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-25-6-4-2;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h27H,3-26H2,1-2H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;.
What are the key properties of butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline has a molecular weight of 769.45 g/mol, XLogP of 12.52, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline is sourced from PubChem (CID 175985152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).