bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline

C37H52NO3PPdS — CID 121237575

IUPACbis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline
SMILESCCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C24H39P.C12H10N.CH4O3S.Pd/c1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-22H,2-16H2,1H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyQFHMWCPYABRFMY-UHFFFAOYSA-M
MW728.29 g/mol
LogP9.10
Rot. Bonds6

About bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline

bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline (PubChem CID 121237575) has the molecular formula C37H52NO3PPdS and a molecular weight of 728.29 g/mol. Its IUPAC name is bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline.

Molecular Properties

Compound Namebis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline
PubChem CID121237575
Molecular FormulaC37H52NO3PPdS
Molecular Weight728.29 g/mol
Exact Mass727.24
IUPAC Namebis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline
SMILESCCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C24H39P.C12H10N.CH4O3S.Pd/c1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-22H,2-16H2,1H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1
InChIKeyQFHMWCPYABRFMY-UHFFFAOYSA-M
XLogP9.10
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.29
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
The IUPAC name of bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline (CID 121237575) is bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline.
What is the SMILES notation for bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
The canonical SMILES for bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline is CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[O-].Nc1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
The InChIKey is QFHMWCPYABRFMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H39P.C12H10N.CH4O3S.Pd/c1-2-3-4-25(23-11-17-5-18(12-23)7-19(6-17)13-23)24-14-20-8-21(15-24)10-22(9-20)16-24;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h17-22H,2-16H2,1H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;+2/p-1.
What are the key properties of bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline?
bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline has a molecular weight of 728.29 g/mol, XLogP of 9.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-butylphosphane;methanesulfonate;palladium(2+);2-phenylaniline is sourced from PubChem (CID 121237575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).