[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline

C57H46NO3P2PdS- — CID 117065451

IUPAC[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline
SMILESCS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyYMXAISMYVLNYKD-UHFFFAOYSA-N
MW993.43 g/mol
LogP11.41
Rot. Bonds8

About [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline

[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline (PubChem CID 117065451) has the molecular formula C57H46NO3P2PdS- and a molecular weight of 993.43 g/mol. Its IUPAC name is [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline.

Molecular Properties

Compound Name[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline
PubChem CID117065451
Molecular FormulaC57H46NO3P2PdS-
Molecular Weight993.43 g/mol
Exact Mass992.17
IUPAC Name[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline
SMILESCS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
InChIInChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyYMXAISMYVLNYKD-UHFFFAOYSA-N
XLogP11.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.43
LogP ≤ 511.41
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 [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline?
The IUPAC name of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline (CID 117065451) is [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline.
What is the SMILES notation for [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline?
The canonical SMILES for [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline is CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.
What is the InChIKey of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline?
The InChIKey is YMXAISMYVLNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32P2.C12H10N.CH4O3S.Pd/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-32H;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;.
What are the key properties of [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline?
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline has a molecular weight of 993.43 g/mol, XLogP of 11.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;methanesulfonic acid;palladium;2-phenylaniline is sourced from PubChem (CID 117065451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).