carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane

C28H24FeNO3PS — CID 139261146

IUPACcarbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane
SMILESC[C-]=O.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H7NS.C2H3O.2CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-3-2-4-6(8)7-5;1-2-3;2*1-2;/h1-15H;2-4H,1H3,(H,7,8);1H3;;;/q;;-1;;;+2/p-1
InChIKeyPQAJHESVOIXJSI-UHFFFAOYSA-M
MW541.39 g/mol
LogP4.78
Rot. Bonds3

About carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane

carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane (PubChem CID 139261146) has the molecular formula C28H24FeNO3PS and a molecular weight of 541.39 g/mol. Its IUPAC name is carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane.

Molecular Properties

Compound Namecarbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane
PubChem CID139261146
Molecular FormulaC28H24FeNO3PS
Molecular Weight541.39 g/mol
Exact Mass541.06
IUPAC Namecarbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane
SMILESC[C-]=O.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H7NS.C2H3O.2CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-3-2-4-6(8)7-5;1-2-3;2*1-2;/h1-15H;2-4H,1H3,(H,7,8);1H3;;;/q;;-1;;;+2/p-1
InChIKeyPQAJHESVOIXJSI-UHFFFAOYSA-M
XLogP4.78
TPSA69.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane with MolForge

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Related Compounds

2-Diphenylphosphino-6-methylpyridine
CID 5242583
(6-Methyl-2-pyridinyl)methyl-triphenylphosphanium bromide
CID 24213145
[Triphenyl(pyridin-2-ylsulfanyl)-lambda5-phosphanyl] acetate
CID 138963376
Carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)
CID 139261145
Carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;cyanide
CID 139261147
(113C)ethanone;iron(2+);tris((113C)methylidyneoxidanium);6-methylpyridine-2-thiolate
CID 139261149
(2,6-Dimethyl-4-pyridinyl)-triphenylphosphanium
CID 162419624
(6-Methyl-2-pyridinyl)methyl-triphenylphosphanium
CID 4250904
Chloro-[(6-methyl-2-pyridinyl)methyl]-triphenyl-lambda5-phosphane
CID 13856368
(6-Methyl-2-pyridinyl)methyl-triphenylphosphanium chloride
CID 86144127
Ph3P 2,6-lutidine I2
CID 131723185
Bromo-[(6-methyl-2-pyridinyl)methyl]-triphenyl-lambda5-phosphane
CID 140688039

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane?
The IUPAC name of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane (CID 139261146) is carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane.
What is the SMILES notation for carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane?
The canonical SMILES for carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane is C[C-]=O.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane?
The InChIKey is PQAJHESVOIXJSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15P.C6H7NS.C2H3O.2CO.Fe/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-3-2-4-6(8)7-5;1-2-3;2*1-2;/h1-15H;2-4H,1H3,(H,7,8);1H3;;;/q;;-1;;;+2/p-1.
What are the key properties of carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane?
carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane has a molecular weight of 541.39 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane is sourced from PubChem (CID 139261146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).