2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)

C45H65NO5PPdS+ — CID 171689362

IUPAC2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)
SMILESC.CNc1ccccc1-c1[c-]cccc1.COc1ccc(OC)c([P+](C(C)(C)C)(C(C)(C)C)S(=O)(=O)[O-])c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Pd+2]
InChIInChI=1S/C31H49O5PS.C13H12N.CH4.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(35-13)15-16-26(36-14)29(28)37(30(7,8)9,31(10,11)12)38(32,33)34;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;;/h15-21H,1-14H3;2-7,9-10,14H,1H3;1H4;/q;-1;;+2
InChIKeyIDOQLRPFPYGYMP-UHFFFAOYSA-N
MW869.48 g/mol
LogP12.27
Rot. Bonds10

About 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)

2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+) (PubChem CID 171689362) has the molecular formula C45H65NO5PPdS+ and a molecular weight of 869.48 g/mol. Its IUPAC name is 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+).

Molecular Properties

Compound Name2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)
PubChem CID171689362
Molecular FormulaC45H65NO5PPdS+
Molecular Weight869.48 g/mol
Exact Mass868.34
IUPAC Name2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)
SMILESC.CNc1ccccc1-c1[c-]cccc1.COc1ccc(OC)c([P+](C(C)(C)C)(C(C)(C)C)S(=O)(=O)[O-])c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Pd+2]
InChIInChI=1S/C31H49O5PS.C13H12N.CH4.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(35-13)15-16-26(36-14)29(28)37(30(7,8)9,31(10,11)12)38(32,33)34;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;;/h15-21H,1-14H3;2-7,9-10,14H,1H3;1H4;/q;-1;;+2
InChIKeyIDOQLRPFPYGYMP-UHFFFAOYSA-N
XLogP12.27
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.48
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)?
The IUPAC name of 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+) (CID 171689362) is 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+).
What is the SMILES notation for 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)?
The canonical SMILES for 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+) is C.CNc1ccccc1-c1[c-]cccc1.COc1ccc(OC)c([P+](C(C)(C)C)(C(C)(C)C)S(=O)(=O)[O-])c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Pd+2].
What is the InChIKey of 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)?
The InChIKey is IDOQLRPFPYGYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49O5PS.C13H12N.CH4.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(35-13)15-16-26(36-14)29(28)37(30(7,8)9,31(10,11)12)38(32,33)34;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;;/h15-21H,1-14H3;2-7,9-10,14H,1H3;1H4;/q;-1;;+2.
What are the key properties of 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+)?
2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+) has a molecular weight of 869.48 g/mol, XLogP of 12.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ditert-butyl(sulfonato)phosphaniumyl]-1,4-dimethoxy-3-[2,4,6-tri(propan-2-yl)phenyl]benzene;methane;N-methyl-2-phenylaniline;palladium(2+) is sourced from PubChem (CID 171689362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).