dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane

C32H49Cl2NO3PPdS- — CID 121237574

IUPACdichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CS(=O)(=O)O.ClCCl.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C18H33P.C12H10N.CH2Cl2.CH4O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2-1-3;1-5(2,3)4;/h16-18H,1-15H2;1-6,8-9H,13H2;1H2;1H3,(H,2,3,4);/q;-1;;;
InChIKeyDXWSVUBOOZZYRY-UHFFFAOYSA-N
MW736.12 g/mol
LogP10.13
Rot. Bonds4

About dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane

dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane (PubChem CID 121237574) has the molecular formula C32H49Cl2NO3PPdS- and a molecular weight of 736.12 g/mol. Its IUPAC name is dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane.

Molecular Properties

Compound Namedichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
PubChem CID121237574
Molecular FormulaC32H49Cl2NO3PPdS-
Molecular Weight736.12 g/mol
Exact Mass734.16
IUPAC Namedichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CS(=O)(=O)O.ClCCl.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C18H33P.C12H10N.CH2Cl2.CH4O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2-1-3;1-5(2,3)4;/h16-18H,1-15H2;1-6,8-9H,13H2;1H2;1H3,(H,2,3,4);/q;-1;;;
InChIKeyDXWSVUBOOZZYRY-UHFFFAOYSA-N
XLogP10.13
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.12
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane 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 dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane?
The IUPAC name of dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane (CID 121237574) is dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane.
What is the SMILES notation for dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane?
The canonical SMILES for dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CS(=O)(=O)O.ClCCl.Nc1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane?
The InChIKey is DXWSVUBOOZZYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C12H10N.CH2Cl2.CH4O3S.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2-1-3;1-5(2,3)4;/h16-18H,1-15H2;1-6,8-9H,13H2;1H2;1H3,(H,2,3,4);/q;-1;;;.
What are the key properties of dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane?
dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane has a molecular weight of 736.12 g/mol, XLogP of 10.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane is sourced from PubChem (CID 121237574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).