methanesulfonic acid;bis(palladium);bis(2-phenylaniline)

C26H28N2O6Pd2S2-2 — CID 117064808

IUPACmethanesulfonic acid;bis(palladium);bis(2-phenylaniline)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.Nc1ccccc1-c1[c-]cccc1.[Pd].[Pd]
InChIInChI=1S/2C12H10N.2CH4O3S.2Pd/c2*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-5(2,3)4;;/h2*1-6,8-9H,13H2;2*1H3,(H,2,3,4);;/q2*-1;;;;
InChIKeyWAKZDFHMTWYHRI-UHFFFAOYSA-N
MW741.49 g/mol
LogP4.47
Rot. Bonds2

About methanesulfonic acid;bis(palladium);bis(2-phenylaniline)

methanesulfonic acid;bis(palladium);bis(2-phenylaniline) (PubChem CID 117064808) has the molecular formula C26H28N2O6Pd2S2-2 and a molecular weight of 741.49 g/mol. Its IUPAC name is methanesulfonic acid;bis(palladium);bis(2-phenylaniline).

Molecular Properties

Compound Namemethanesulfonic acid;bis(palladium);bis(2-phenylaniline)
PubChem CID117064808
Molecular FormulaC26H28N2O6Pd2S2-2
Molecular Weight741.49 g/mol
Exact Mass739.95
IUPAC Namemethanesulfonic acid;bis(palladium);bis(2-phenylaniline)
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.Nc1ccccc1-c1[c-]cccc1.[Pd].[Pd]
InChIInChI=1S/2C12H10N.2CH4O3S.2Pd/c2*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-5(2,3)4;;/h2*1-6,8-9H,13H2;2*1H3,(H,2,3,4);;/q2*-1;;;;
InChIKeyWAKZDFHMTWYHRI-UHFFFAOYSA-N
XLogP4.47
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.49
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;bis(palladium);bis(2-phenylaniline)?
The IUPAC name of methanesulfonic acid;bis(palladium);bis(2-phenylaniline) (CID 117064808) is methanesulfonic acid;bis(palladium);bis(2-phenylaniline).
What is the SMILES notation for methanesulfonic acid;bis(palladium);bis(2-phenylaniline)?
The canonical SMILES for methanesulfonic acid;bis(palladium);bis(2-phenylaniline) is CS(=O)(=O)O.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.Nc1ccccc1-c1[c-]cccc1.[Pd].[Pd].
What is the InChIKey of methanesulfonic acid;bis(palladium);bis(2-phenylaniline)?
The InChIKey is WAKZDFHMTWYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10N.2CH4O3S.2Pd/c2*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-5(2,3)4;;/h2*1-6,8-9H,13H2;2*1H3,(H,2,3,4);;/q2*-1;;;;.
What are the key properties of methanesulfonic acid;bis(palladium);bis(2-phenylaniline)?
methanesulfonic acid;bis(palladium);bis(2-phenylaniline) has a molecular weight of 741.49 g/mol, XLogP of 4.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;bis(palladium);bis(2-phenylaniline) is sourced from PubChem (CID 117064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).