cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline

C47H53FeNO3P2PdS — CID 175747000

IUPACcyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline
SMILESCS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Fe].[Pd].c1ccc(P(c2ccccc2)C2CCCC2)cc1.c1ccc([PH+](c2ccccc2)C2CCCC2)cc1
InChIInChI=1S/2C17H19P.C12H10N.CH4O3S.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;;/h2*1-6,9-12,17H,7-8,13-14H2;1-6,8-9H,13H2;1H3,(H,2,3,4);;/q;;-1;;;/p+1
InChIKeyBVQOTLRMGKKFGQ-UHFFFAOYSA-O
MW936.23 g/mol
LogP10.09
Rot. Bonds7

About cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline

cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline (PubChem CID 175747000) has the molecular formula C47H53FeNO3P2PdS and a molecular weight of 936.23 g/mol. Its IUPAC name is cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline.

Molecular Properties

Compound Namecyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline
PubChem CID175747000
Molecular FormulaC47H53FeNO3P2PdS
Molecular Weight936.23 g/mol
Exact Mass935.16
IUPAC Namecyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline
SMILESCS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Fe].[Pd].c1ccc(P(c2ccccc2)C2CCCC2)cc1.c1ccc([PH+](c2ccccc2)C2CCCC2)cc1
InChIInChI=1S/2C17H19P.C12H10N.CH4O3S.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;;/h2*1-6,9-12,17H,7-8,13-14H2;1-6,8-9H,13H2;1H3,(H,2,3,4);;/q;;-1;;;/p+1
InChIKeyBVQOTLRMGKKFGQ-UHFFFAOYSA-O
XLogP10.09
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.23
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline?
The IUPAC name of cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline (CID 175747000) is cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline.
What is the SMILES notation for cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline?
The canonical SMILES for cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline is CS(=O)(=O)O.Nc1ccccc1-c1[c-]cccc1.[Fe].[Pd].c1ccc(P(c2ccccc2)C2CCCC2)cc1.c1ccc([PH+](c2ccccc2)C2CCCC2)cc1.
What is the InChIKey of cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline?
The InChIKey is BVQOTLRMGKKFGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/2C17H19P.C12H10N.CH4O3S.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;;/h2*1-6,9-12,17H,7-8,13-14H2;1-6,8-9H,13H2;1H3,(H,2,3,4);;/q;;-1;;;/p+1.
What are the key properties of cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline?
cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline has a molecular weight of 936.23 g/mol, XLogP of 10.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl(diphenyl)phosphane;cyclopentyl(diphenyl)phosphanium;iron;methanesulfonic acid;palladium;2-phenylaniline is sourced from PubChem (CID 175747000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).