palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride

C30H43ClNPPd — CID 170997340

IUPACpalladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Nc1ccccc1-c1[c-]cccc1.[Cl-].[Pd+2]
InChIInChI=1S/C18H33P.C12H10N.ClH.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h16-18H,1-15H2;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1
InChIKeyBDVFOJAMJCOYEQ-UHFFFAOYSA-M
MW590.53 g/mol
LogP6.20
Rot. Bonds4

About palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride

palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride (PubChem CID 170997340) has the molecular formula C30H43ClNPPd and a molecular weight of 590.53 g/mol. Its IUPAC name is palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride.

Molecular Properties

Compound Namepalladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride
PubChem CID170997340
Molecular FormulaC30H43ClNPPd
Molecular Weight590.53 g/mol
Exact Mass589.19
IUPAC Namepalladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Nc1ccccc1-c1[c-]cccc1.[Cl-].[Pd+2]
InChIInChI=1S/C18H33P.C12H10N.ClH.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h16-18H,1-15H2;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1
InChIKeyBDVFOJAMJCOYEQ-UHFFFAOYSA-M
XLogP6.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride with MolForge

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

Launch Full Analysis

Related Compounds

dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
CID 121237574
ethane;palladium;2-phenylaniline
CID 176694795
1,1'-biphenyl;palladium;2-phenylaniline
CID 174222698
potassium;palladium(2+);2-phenylaniline;carbonate
CID 162533153
hydrogen sulfate;palladium(2+);2-phenylaniline
CID 166559034
methanesulfonic acid;bis(palladium);bis(2-phenylaniline)
CID 117064808
chlorobenzene;formaldehyde;ruthenium(1+);bis(tricyclohexylphosphane)
CID 173344365
cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline
CID 175747000
CID 117065431
CID 117065431
zinc bis(dicyclohexyl(phenyl)phosphane)
CID 177400606
cyclopentyl-bis(1-tricyclo[4.3.1.03,8]decanyl)phosphanium;cyclopentyl-di(propan-2-yl)phosphanium;palladium;2-phenylaniline
CID 171735738
2,3-bis(2-dicyclohexylphosphanylphenyl)aniline
CID 87444825

Frequently Asked Questions

What is the IUPAC name of palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride?
The IUPAC name of palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride (CID 170997340) is palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride.
What is the SMILES notation for palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride?
The canonical SMILES for palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Nc1ccccc1-c1[c-]cccc1.[Cl-].[Pd+2].
What is the InChIKey of palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride?
The InChIKey is BDVFOJAMJCOYEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33P.C12H10N.ClH.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;/h16-18H,1-15H2;1-6,8-9H,13H2;1H;/q;-1;;+2/p-1.
What are the key properties of palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride?
palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride has a molecular weight of 590.53 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for palladium(2+);2-phenylaniline;tricyclohexylphosphane;chloride is sourced from PubChem (CID 170997340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).