4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline

C29H41N2O3PPdS — CID 171000066

IUPAC4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline
SMILESCN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C16H28NP.C12H10N.CH4O3S.Pd/c1-15(2,3)18(16(4,5)6)14-11-9-13(10-12-14)17(7)8;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-12H,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyGVFYNGPENJGCQL-UHFFFAOYSA-M
MW635.12 g/mol
LogP6.35
Rot. Bonds3

About 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline

4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline (PubChem CID 171000066) has the molecular formula C29H41N2O3PPdS and a molecular weight of 635.12 g/mol. Its IUPAC name is 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline.

Molecular Properties

Compound Name4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline
PubChem CID171000066
Molecular FormulaC29H41N2O3PPdS
Molecular Weight635.12 g/mol
Exact Mass634.16
IUPAC Name4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline
SMILESCN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C16H28NP.C12H10N.CH4O3S.Pd/c1-15(2,3)18(16(4,5)6)14-11-9-13(10-12-14)17(7)8;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-12H,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyGVFYNGPENJGCQL-UHFFFAOYSA-M
XLogP6.35
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.12
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonate;palladium(2+);2-phenylaniline
CID 129011198
hydrogen sulfate;palladium(2+);2-phenylaniline
CID 166559034
methanesulfonic acid;bis(palladium);bis(2-phenylaniline)
CID 117064808
methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)
CID 175727482
CID 171371398
CID 171371398
ethane;palladium;2-phenylaniline
CID 176694795
potassium;palladium(2+);2-phenylaniline;carbonate
CID 162533153
ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
CID 121237775
bis(4-ditert-butylphosphanyl-N,N-dimethylaniline);palladium
CID 46900632
1,1'-biphenyl;palladium;2-phenylaniline
CID 174222698
butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
CID 175985152
dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
CID 121237574

Frequently Asked Questions

What is the IUPAC name of 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline?
The IUPAC name of 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline (CID 171000066) is 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline.
What is the SMILES notation for 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline?
The canonical SMILES for 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline is CN(C)c1ccc(P(C(C)(C)C)C(C)(C)C)cc1.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline?
The InChIKey is GVFYNGPENJGCQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NP.C12H10N.CH4O3S.Pd/c1-15(2,3)18(16(4,5)6)14-11-9-13(10-12-14)17(7)8;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h9-12H,1-8H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1.
What are the key properties of 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline?
4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline has a molecular weight of 635.12 g/mol, XLogP of 6.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline is sourced from PubChem (CID 171000066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).