[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline

C34H35NO8PPdS2- — CID 171935064

IUPAC[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline
SMILESCOc1cccc(P(c2cccc(OC)c2)c2cccc(OS(C)(=O)=O)c2)c1.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C21H21O5PS.C12H10N.CH4O3S.Pd/c1-24-16-7-4-10-19(13-16)27(20-11-5-8-17(14-20)25-2)21-12-6-9-18(15-21)26-28(3,22)23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h4-15H,1-3H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyPXIUUFUEHNZLIC-UHFFFAOYSA-N
MW787.18 g/mol
LogP5.04
Rot. Bonds8

About [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline

[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline (PubChem CID 171935064) has the molecular formula C34H35NO8PPdS2- and a molecular weight of 787.18 g/mol. Its IUPAC name is [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline.

Molecular Properties

Compound Name[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline
PubChem CID171935064
Molecular FormulaC34H35NO8PPdS2-
Molecular Weight787.18 g/mol
Exact Mass786.06
IUPAC Name[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline
SMILESCOc1cccc(P(c2cccc(OC)c2)c2cccc(OS(C)(=O)=O)c2)c1.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C21H21O5PS.C12H10N.CH4O3S.Pd/c1-24-16-7-4-10-19(13-16)27(20-11-5-8-17(14-20)25-2)21-12-6-9-18(15-21)26-28(3,22)23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h4-15H,1-3H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyPXIUUFUEHNZLIC-UHFFFAOYSA-N
XLogP5.04
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.18
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline?
The IUPAC name of [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline (CID 171935064) is [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline.
What is the SMILES notation for [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline?
The canonical SMILES for [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline is COc1cccc(P(c2cccc(OC)c2)c2cccc(OS(C)(=O)=O)c2)c1.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline?
The InChIKey is PXIUUFUEHNZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O5PS.C12H10N.CH4O3S.Pd/c1-24-16-7-4-10-19(13-16)27(20-11-5-8-17(14-20)25-2)21-12-6-9-18(15-21)26-28(3,22)23;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h4-15H,1-3H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;.
What are the key properties of [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline?
[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline has a molecular weight of 787.18 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline is sourced from PubChem (CID 171935064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).