ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)

C36H48N2O3PPdS+ — CID 163409763

IUPACditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
SMILESCN(C)c1ccccc1-c1ccccc1[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.C[N-]c1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C22H32NP.C13H11N.CH4O3S.Pd/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h9-16H,1-8H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKeyWDFIZKNKKNLAPN-UHFFFAOYSA-O
MW726.25 g/mol
LogP9.15
Rot. Bonds5

About ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)

ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) (PubChem CID 163409763) has the molecular formula C36H48N2O3PPdS+ and a molecular weight of 726.25 g/mol. Its IUPAC name is ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+).

Molecular Properties

Compound Nameditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
PubChem CID163409763
Molecular FormulaC36H48N2O3PPdS+
Molecular Weight726.25 g/mol
Exact Mass725.22
IUPAC Nameditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)
SMILESCN(C)c1ccccc1-c1ccccc1[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.C[N-]c1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C22H32NP.C13H11N.CH4O3S.Pd/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h9-16H,1-8H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;;+2/p+1
InChIKeyWDFIZKNKKNLAPN-UHFFFAOYSA-O
XLogP9.15
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.25
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
The IUPAC name of ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) (CID 163409763) is ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+).
What is the SMILES notation for ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
The canonical SMILES for ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) is CN(C)c1ccccc1-c1ccccc1[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.C[N-]c1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
The InChIKey is WDFIZKNKKNLAPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32NP.C13H11N.CH4O3S.Pd/c1-21(2,3)24(22(4,5)6)20-16-12-10-14-18(20)17-13-9-11-15-19(17)23(7)8;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h9-16H,1-8H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;;+2/p+1.
What are the key properties of ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+)?
ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) has a molecular weight of 726.25 g/mol, XLogP of 9.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;methanesulfonic acid;methyl-(2-phenylphenyl)azanide;palladium(2+) is sourced from PubChem (CID 163409763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).