cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate

C26H28Cl2FeNO2PPdS — CID 139163065

IUPACcyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate
SMILESCSCCNC(=O)c1ccc[cH-]1.O.[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/C17H14P.C9H12NOS.2ClH.Fe.H2O.Pd/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12-7-6-10-9(11)8-4-2-3-5-8;;;;;/h1-14H;2-5H,6-7H2,1H3,(H,10,11);2*1H;;1H2;/q2*-1;;;+2;;+2/p-2
InChIKeyITZXARQNTCIZJH-UHFFFAOYSA-L
MW682.73 g/mol
LogP-2.16
Rot. Bonds7

About cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate

cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate (PubChem CID 139163065) has the molecular formula C26H28Cl2FeNO2PPdS and a molecular weight of 682.73 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate
PubChem CID139163065
Molecular FormulaC26H28Cl2FeNO2PPdS
Molecular Weight682.73 g/mol
Exact Mass680.93
IUPAC Namecyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate
SMILESCSCCNC(=O)c1ccc[cH-]1.O.[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1
InChIInChI=1S/C17H14P.C9H12NOS.2ClH.Fe.H2O.Pd/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12-7-6-10-9(11)8-4-2-3-5-8;;;;;/h1-14H;2-5H,6-7H2,1H3,(H,10,11);2*1H;;1H2;/q2*-1;;;+2;;+2/p-2
InChIKeyITZXARQNTCIZJH-UHFFFAOYSA-L
XLogP-2.16
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.73
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate?
The IUPAC name of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate (CID 139163065) is cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate.
What is the SMILES notation for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate?
The canonical SMILES for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate is CSCCNC(=O)c1ccc[cH-]1.O.[Cl-].[Cl-].[Fe+2].[Pd+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate?
The InChIKey is ITZXARQNTCIZJH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14P.C9H12NOS.2ClH.Fe.H2O.Pd/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12-7-6-10-9(11)8-4-2-3-5-8;;;;;/h1-14H;2-5H,6-7H2,1H3,(H,10,11);2*1H;;1H2;/q2*-1;;;+2;;+2/p-2.
What are the key properties of cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate?
cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate has a molecular weight of 682.73 g/mol, XLogP of -2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl(diphenyl)phosphane;iron(2+);N-(2-methylsulfanylethyl)cyclopenta-1,3-diene-1-carboxamide;palladium(2+);dichloride;hydrate is sourced from PubChem (CID 139163065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).