ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline

C41H45NO3PPdS- — CID 121237775

IUPACditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
SMILESCC(C)(C)P(c1ccc2ccccc2c1-c1cccc2ccccc12)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C28H31P.C12H10N.CH4O3S.Pd/c1-27(2,3)29(28(4,5)6)25-19-18-21-13-8-10-16-23(21)26(25)24-17-11-14-20-12-7-9-15-22(20)24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h7-19H,1-6H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyPNVSELRAPYZZPG-UHFFFAOYSA-N
MW769.28 g/mol
LogP10.60
Rot. Bonds3

About ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline

ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline (PubChem CID 121237775) has the molecular formula C41H45NO3PPdS- and a molecular weight of 769.28 g/mol. Its IUPAC name is ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline.

Molecular Properties

Compound Nameditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
PubChem CID121237775
Molecular FormulaC41H45NO3PPdS-
Molecular Weight769.28 g/mol
Exact Mass768.19
IUPAC Nameditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
SMILESCC(C)(C)P(c1ccc2ccccc2c1-c1cccc2ccccc12)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C28H31P.C12H10N.CH4O3S.Pd/c1-27(2,3)29(28(4,5)6)25-19-18-21-13-8-10-16-23(21)26(25)24-17-11-14-20-12-7-9-15-22(20)24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h7-19H,1-6H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;
InChIKeyPNVSELRAPYZZPG-UHFFFAOYSA-N
XLogP10.60
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.28
LogP ≤ 510.60
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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Related Compounds

methanesulfonic acid;bis(palladium);bis(2-phenylaniline)
CID 117064808
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hydrogen sulfate;palladium(2+);2-phenylaniline
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ethane;palladium;2-phenylaniline
CID 176694795
4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline
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[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline
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potassium;palladium(2+);2-phenylaniline;carbonate
CID 162533153
methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium
CID 131801533

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
The IUPAC name of ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline (CID 121237775) is ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline.
What is the SMILES notation for ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
The canonical SMILES for ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline is CC(C)(C)P(c1ccc2ccccc2c1-c1cccc2ccccc12)C(C)(C)C.CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
The InChIKey is PNVSELRAPYZZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31P.C12H10N.CH4O3S.Pd/c1-27(2,3)29(28(4,5)6)25-19-18-21-13-8-10-16-23(21)26(25)24-17-11-14-20-12-7-9-15-22(20)24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h7-19H,1-6H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;.
What are the key properties of ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline?
ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline has a molecular weight of 769.28 g/mol, XLogP of 10.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline is sourced from PubChem (CID 121237775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).