benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine

C31H35ClNPPd — CID 54688218

IUPACbenzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine
SMILESC[C@@H](N)c1[c-]ccc2ccccc12.Cl[Pd+].c1ccc(CP(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C19H23P.C12H12N.ClH.Pd/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;;/h1-2,4-7,10-13,19H,3,8-9,14-16H2;2-7,9H,13H2,1H3;1H;/q;-1;;+2/p-1/t;9-;;/m.1../s1
InChIKeyDZMZUWNYHZILGC-SBTMYENZSA-M
MW594.48 g/mol
LogP8.67
Rot. Bonds5

About benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine

benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine (PubChem CID 54688218) has the molecular formula C31H35ClNPPd and a molecular weight of 594.48 g/mol. Its IUPAC name is benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine.

Molecular Properties

Compound Namebenzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine
PubChem CID54688218
Molecular FormulaC31H35ClNPPd
Molecular Weight594.48 g/mol
Exact Mass593.12
IUPAC Namebenzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine
SMILESC[C@@H](N)c1[c-]ccc2ccccc12.Cl[Pd+].c1ccc(CP(c2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C19H23P.C12H12N.ClH.Pd/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;;/h1-2,4-7,10-13,19H,3,8-9,14-16H2;2-7,9H,13H2,1H3;1H;/q;-1;;+2/p-1/t;9-;;/m.1../s1
InChIKeyDZMZUWNYHZILGC-SBTMYENZSA-M
XLogP8.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.48
LogP ≤ 58.67
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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Frequently Asked Questions

What is the IUPAC name of benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine?
The IUPAC name of benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine (CID 54688218) is benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine.
What is the SMILES notation for benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine?
The canonical SMILES for benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine is C[C@@H](N)c1[c-]ccc2ccccc12.Cl[Pd+].c1ccc(CP(c2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine?
The InChIKey is DZMZUWNYHZILGC-SBTMYENZSA-M. The full InChI is InChI=1S/C19H23P.C12H12N.ClH.Pd/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-9(13)11-8-4-6-10-5-2-3-7-12(10)11;;/h1-2,4-7,10-13,19H,3,8-9,14-16H2;2-7,9H,13H2,1H3;1H;/q;-1;;+2/p-1/t;9-;;/m.1../s1.
What are the key properties of benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine?
benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine has a molecular weight of 594.48 g/mol, XLogP of 8.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-cyclohexyl-phenylphosphane;chloropalladium(1+);(1R)-1-(2H-naphthalen-2-id-1-yl)ethanamine is sourced from PubChem (CID 54688218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).