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

C20H18Fe2N2O6S2 — CID 139261145

IUPACcarbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)
SMILESC[C-]=O.C[C-]=O.Cc1cccc([S-])n1.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].[Fe+2]
InChIInChI=1S/2C6H7NS.2C2H3O.4CO.2Fe/c2*1-5-3-2-4-6(8)7-5;2*1-2-3;4*1-2;;/h2*2-4H,1H3,(H,7,8);2*1H3;;;;;;/q;;2*-1;;;;;2*+2/p-2
InChIKeyRRTUAGVVLCPHKR-UHFFFAOYSA-L
MW558.20 g/mol
LogP2.67
Rot. Bonds

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

carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate) (PubChem CID 139261145) has the molecular formula C20H18Fe2N2O6S2 and a molecular weight of 558.20 g/mol. Its IUPAC name is carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate).

Molecular Properties

Compound Namecarbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)
PubChem CID139261145
Molecular FormulaC20H18Fe2N2O6S2
Molecular Weight558.20 g/mol
Exact Mass557.93
IUPAC Namecarbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)
SMILESC[C-]=O.C[C-]=O.Cc1cccc([S-])n1.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].[Fe+2]
InChIInChI=1S/2C6H7NS.2C2H3O.4CO.2Fe/c2*1-5-3-2-4-6(8)7-5;2*1-2-3;4*1-2;;/h2*2-4H,1H3,(H,7,8);2*1H3;;;;;;/q;;2*-1;;;;;2*+2/p-2
InChIKeyRRTUAGVVLCPHKR-UHFFFAOYSA-L
XLogP2.67
TPSA139.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.20
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

(1E,4E)-1,5-bis(6-methyl-2-pyridinyl)penta-1,4-dien-3-one
CID 122177405
(1E,3E,6E,8E)-1,9-bis(6-methyl-2-pyridinyl)nona-1,3,6,8-tetraen-5-one
CID 155545908
(1E,4E,6E)-1,7-bis(6-methyl-2-pyridinyl)hepta-1,4,6-trien-3-one
CID 127041799
2,2'-Disulfanediylbis(4,6-dimethylpyridine)
CID 57116865
Difluoro-bis[(6-methyl-2-pyridinyl)sulfanyl]stannane
CID 148246909
Bis[(1-hydroxy-6-methyl-pyridin-1-ium-2-yl)sulfanyl]-(6-methyl-1-oxido-pyridin-1-ium-2-yl)sulfanyl-cobalt
CID 499217
Bis(2,6-dimethylpyridine);palladium(2+);diacetate
CID 139114268
CID 139149022
CID 139149022
Carbon monoxide;ethanone;iron(2+);6-methylpyridine-2-thiolate;triphenylphosphane
CID 139261146
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
Carbon monoxide;iron(2+);6-methylpyridine-2-thiolate;2-(6-methyl-2-pyridinyl)ethanone
CID 139261151

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)?
The IUPAC name of carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate) (CID 139261145) is carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate).
What is the SMILES notation for carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)?
The canonical SMILES for carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate) is C[C-]=O.C[C-]=O.Cc1cccc([S-])n1.Cc1cccc([S-])n1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe+2].[Fe+2].
What is the InChIKey of carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)?
The InChIKey is RRTUAGVVLCPHKR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H7NS.2C2H3O.4CO.2Fe/c2*1-5-3-2-4-6(8)7-5;2*1-2-3;4*1-2;;/h2*2-4H,1H3,(H,7,8);2*1H3;;;;;;/q;;2*-1;;;;;2*+2/p-2.
What are the key properties of carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate)?
carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate) has a molecular weight of 558.20 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethanone;bis(iron(2+));bis(6-methylpyridine-2-thiolate) is sourced from PubChem (CID 139261145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).