bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide

C37H52NO3PPdS-2 — CID 138976007

IUPACbis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide
SMILESCCCC[PH+](C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[O-].[NH-]c1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C24H39P.C12H9N.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;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;
InChIKeyKVGGLMRYMMOAIT-UHFFFAOYSA-N
MW728.29 g/mol
LogP9.93
Rot. Bonds6

About bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide

bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide (PubChem CID 138976007) has the molecular formula C37H52NO3PPdS-2 and a molecular weight of 728.29 g/mol. Its IUPAC name is bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide.

Molecular Properties

Compound Namebis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide
PubChem CID138976007
Molecular FormulaC37H52NO3PPdS-2
Molecular Weight728.29 g/mol
Exact Mass727.25
IUPAC Namebis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide
SMILESCCCC[PH+](C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[O-].[NH-]c1ccccc1-c1[c-]cccc1.[Pd]
InChIInChI=1S/C24H39P.C12H9N.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;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;
InChIKeyKVGGLMRYMMOAIT-UHFFFAOYSA-N
XLogP9.93
TPSA81.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.29
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide?
The IUPAC name of bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide (CID 138976007) is bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide.
What is the SMILES notation for bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide?
The canonical SMILES for bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide is CCCC[PH+](C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.CS(=O)(=O)[O-].[NH-]c1ccccc1-c1[c-]cccc1.[Pd].
What is the InChIKey of bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide?
The InChIKey is KVGGLMRYMMOAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39P.C12H9N.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;1-6,8-9,13H;1H3,(H,2,3,4);/q;-2;;.
What are the key properties of bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide?
bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide has a molecular weight of 728.29 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-butylphosphanium;methanesulfonate;palladium;(2-phenylphenyl)azanide is sourced from PubChem (CID 138976007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).