methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)

C49H98NO3P3PdS+2 — CID 175727482

IUPACmethanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C12H10N.3C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-6,8-9H,13H2;3*1-9H3;1H3,(H,2,3,4);/q-1;;;;;/p+3
InChIKeyBZJIMSWQSKJMMR-UHFFFAOYSA-Q
MW980.74 g/mol
LogP16.03
Rot. Bonds1

About methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)

methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium) (PubChem CID 175727482) has the molecular formula C49H98NO3P3PdS+2 and a molecular weight of 980.74 g/mol. Its IUPAC name is methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium).

Molecular Properties

Compound Namemethanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)
PubChem CID175727482
Molecular FormulaC49H98NO3P3PdS+2
Molecular Weight980.74 g/mol
Exact Mass979.55
IUPAC Namemethanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C12H10N.3C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-6,8-9H,13H2;3*1-9H3;1H3,(H,2,3,4);/q-1;;;;;/p+3
InChIKeyBZJIMSWQSKJMMR-UHFFFAOYSA-Q
XLogP16.03
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.74
LogP ≤ 516.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)?
The IUPAC name of methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium) (CID 175727482) is methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium).
What is the SMILES notation for methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)?
The canonical SMILES for methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium) is CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)?
The InChIKey is BZJIMSWQSKJMMR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C12H10N.3C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;3*1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-6,8-9H,13H2;3*1-9H3;1H3,(H,2,3,4);/q-1;;;;;/p+3.
What are the key properties of methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)?
methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium) has a molecular weight of 980.74 g/mol, XLogP of 16.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium) is sourced from PubChem (CID 175727482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).