N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium

C25H40NPPd+2 — CID 156663337

IUPACN-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CNc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C13H12N.C12H27P.Pd/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)13(11(4,5)6)12(7,8)9;/h2-7,9-10,14H,1H3;1-9H3;/q-1;;+2/p+1
InChIKeyJBMRXRXDGIODCV-UHFFFAOYSA-O
MW492.00 g/mol
LogP7.79
Rot. Bonds2

About N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium

N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium (PubChem CID 156663337) has the molecular formula C25H40NPPd+2 and a molecular weight of 492.00 g/mol. Its IUPAC name is N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium.

Molecular Properties

Compound NameN-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium
PubChem CID156663337
Molecular FormulaC25H40NPPd+2
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC NameN-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CNc1ccccc1-c1[c-]cccc1.[Pd+2]
InChIInChI=1S/C13H12N.C12H27P.Pd/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)13(11(4,5)6)12(7,8)9;/h2-7,9-10,14H,1H3;1-9H3;/q-1;;+2/p+1
InChIKeyJBMRXRXDGIODCV-UHFFFAOYSA-O
XLogP7.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;N-methyl-2-phenylaniline;palladium;tritert-butylphosphanium
CID 131801533
N-methyl-2-phenylaniline;palladium
CID 142737599
palladium(2+);phenylbenzene
CID 58471959
CID 171371398
CID 171371398
N-methyl-2-[4-[2-(methylamino)phenyl]phenyl]aniline
CID 123674642
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;methanesulfonate;N-methyl-2-phenylaniline;palladium(2+)
CID 121237590
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
ethane;palladium;2-phenylaniline
CID 176694795
ethane;phenylbenzene;yttrium
CID 161119758
iridium;phenylbenzene
CID 58599975
chlororuthenium(2+);phenylbenzene;tris(trimethylphosphanium)
CID 58599965
methanesulfonic acid;bis(palladium);bis(2-phenylaniline)
CID 117064808

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium?
The IUPAC name of N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium (CID 156663337) is N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium.
What is the SMILES notation for N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium?
The canonical SMILES for N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium is CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CNc1ccccc1-c1[c-]cccc1.[Pd+2].
What is the InChIKey of N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium?
The InChIKey is JBMRXRXDGIODCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N.C12H27P.Pd/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-10(2,3)13(11(4,5)6)12(7,8)9;/h2-7,9-10,14H,1H3;1-9H3;/q-1;;+2/p+1.
What are the key properties of N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium?
N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium has a molecular weight of 492.00 g/mol, XLogP of 7.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenylaniline;palladium(2+);tritert-butylphosphanium is sourced from PubChem (CID 156663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).