2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride

C38H47ClN2PPd- — CID 172982813

IUPAC2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride
SMILESCN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Nc1ccccc1-c1ccccc1.[Cl-].[Pd]
InChIInChI=1S/C26H36NP.C12H11N.ClH.Pd/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h9-12,17-22H,3-8,13-16H2,1-2H3;1-9H,13H2;1H;/p-1
InChIKeyAEBSODCENPQBER-UHFFFAOYSA-M
MW704.66 g/mol
LogP7.13
Rot. Bonds6

About 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride

2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride (PubChem CID 172982813) has the molecular formula C38H47ClN2PPd- and a molecular weight of 704.66 g/mol. Its IUPAC name is 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride.

Molecular Properties

Compound Name2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride
PubChem CID172982813
Molecular FormulaC38H47ClN2PPd-
Molecular Weight704.66 g/mol
Exact Mass703.22
IUPAC Name2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride
SMILESCN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Nc1ccccc1-c1ccccc1.[Cl-].[Pd]
InChIInChI=1S/C26H36NP.C12H11N.ClH.Pd/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h9-12,17-22H,3-8,13-16H2,1-2H3;1-9H,13H2;1H;/p-1
InChIKeyAEBSODCENPQBER-UHFFFAOYSA-M
XLogP7.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;dicyclohexyl-(2-phenylphenyl)phosphane
CID 86613582
acetic acid;dicyclohexyl-(2-phenylphenyl)phosphane;palladium
CID 87149866
2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;dicyclohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
CID 158497160
2,3-bis(2-dicyclohexylphosphanylphenyl)aniline
CID 87444825
2-(2-dicyclohexylphosphanylphenyl)-6-phenylphenol
CID 54254683
2-(2-dicyclohexylphosphanylphenyl)phenol
CID 7015412
tert-butyl-cyclohexyl-[2-(4-methoxyphenyl)phenyl]phosphane;2-[2-[tert-butyl(cyclohexyl)phosphanyl]phenyl]-N,N-dimethylaniline;tert-butyl-ethyl-(2-phenylphenyl)phosphane;ditert-butyl(naphthalen-1-yl)phosphane;dicyclohexyl-[2-(4-methoxyphenyl)phenyl]phosphane;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline
CID 158955805
[2-[2,6-bis(3-methylphenyl)phenyl]phenyl]-dicyclohexylphosphane
CID 141479114
azane;N,N-dimethyl-2-phenylaniline
CID 162317872
2-[4-(2-dicyclohexylphosphanylphenyl)phenyl]benzene-1,3-diol
CID 102168017
dicyclohexyl-[2-[2-(dimethylamino)phenyl]phenyl]phosphanium;dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphane;dicyclohexyl-[2-(2-methyl-6-propan-2-yloxyphenyl)phenyl]phosphanium;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;methane;methanesulfonic acid;bis(palladium(2+));bis(2-phenylaniline)
CID 158728851
[2-[2,6-bis(4-methoxyphenyl)phenyl]phenyl]-dicyclohexylphosphane
CID 164886971

Frequently Asked Questions

What is the IUPAC name of 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride?
The IUPAC name of 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride (CID 172982813) is 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride.
What is the SMILES notation for 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride?
The canonical SMILES for 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride is CN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Nc1ccccc1-c1ccccc1.[Cl-].[Pd].
What is the InChIKey of 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride?
The InChIKey is AEBSODCENPQBER-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H36NP.C12H11N.ClH.Pd/c1-27(2)25-19-11-9-17-23(25)24-18-10-12-20-26(24)28(21-13-5-3-6-14-21)22-15-7-4-8-16-22;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h9-12,17-22H,3-8,13-16H2,1-2H3;1-9H,13H2;1H;/p-1.
What are the key properties of 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride?
2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride has a molecular weight of 704.66 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;palladium;2-phenylaniline;chloride is sourced from PubChem (CID 172982813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).