dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)

C47H64NO3PPdS — CID 172908368

About dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)

dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+) (PubChem CID 172908368) has the molecular formula C47H64NO3PPdS and a molecular weight of 860.49 g/mol. Its IUPAC name is dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+).

Molecular Properties

• Compound Name: dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)
• PubChem CID: 172908368
• Molecular Formula: C47H64NO3PPdS
• Molecular Weight: 860.49 g/mol
• Exact Mass: 859.34
• IUPAC Name: dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)
• SMILES: CC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)[O-].C[N-]c1ccccc1-c1[c-]cccc1.[Pd+2]
• InChI: InChI=1S/C33H49P.C13H11N.CH4O3S.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;;+2
• InChIKey: RWNNUNWRORBXQJ-UHFFFAOYSA-N
• XLogP: 13.18
• TPSA: 71.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.49
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)?

The IUPAC name of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+) (CID 172908368) is dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+).

What is the SMILES notation for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)?

The canonical SMILES for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+) is CC(C)c1cc(C(C)C)c(-c2ccccc2[PH+](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CS(=O)(=O)[O-].C[N-]c1ccccc1-c1[c-]cccc1.[Pd+2].

What is the InChIKey of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)?

The InChIKey is RWNNUNWRORBXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49P.C13H11N.CH4O3S.Pd/c1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2-7,9-10H,1H3;1H3,(H,2,3,4);/q;-2;;+2.

What are the key properties of dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+)?

dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+) has a molecular weight of 860.49 g/mol, XLogP of 13.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphanium;methanesulfonate;methyl-(2-phenylphenyl)azanide;palladium(2+) is sourced from PubChem (CID 172908368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).