carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide

C26H42Fe2I2O2S2-4 — CID 156619335

IUPACcarbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide
SMILESCC[S-].CC[S-].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.I.I.[C-]#[O+].[C-]#[O+].[Fe].[Fe]
InChIInChI=1S/2C10H15.2C2H6S.2CO.2Fe.2HI/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-2-3;2*1-2;;;;/h2*1-5H3;2*3H,2H2,1H3;;;;;2*1H/q2*-1;;;;;;;;/p-2
InChIKeyKSYWLHGKFGNAET-UHFFFAOYSA-L
MW816.25 g/mol
LogP8.16
Rot. Bonds

About carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide

carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide (PubChem CID 156619335) has the molecular formula C26H42Fe2I2O2S2-4 and a molecular weight of 816.25 g/mol. Its IUPAC name is carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide.

Molecular Properties

Compound Namecarbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide
PubChem CID156619335
Molecular FormulaC26H42Fe2I2O2S2-4
Molecular Weight816.25 g/mol
Exact Mass815.94
IUPAC Namecarbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide
SMILESCC[S-].CC[S-].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.I.I.[C-]#[O+].[C-]#[O+].[Fe].[Fe]
InChIInChI=1S/2C10H15.2C2H6S.2CO.2Fe.2HI/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-2-3;2*1-2;;;;/h2*1-5H3;2*3H,2H2,1H3;;;;;2*1H/q2*-1;;;;;;;;/p-2
InChIKeyKSYWLHGKFGNAET-UHFFFAOYSA-L
XLogP8.16
TPSA39.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.25
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide?
The IUPAC name of carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide (CID 156619335) is carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide.
What is the SMILES notation for carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide?
The canonical SMILES for carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide is CC[S-].CC[S-].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.I.I.[C-]#[O+].[C-]#[O+].[Fe].[Fe].
What is the InChIKey of carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide?
The InChIKey is KSYWLHGKFGNAET-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15.2C2H6S.2CO.2Fe.2HI/c2*1-6-7(2)9(4)10(5)8(6)3;2*1-2-3;2*1-2;;;;/h2*1-5H3;2*3H,2H2,1H3;;;;;2*1H/q2*-1;;;;;;;;/p-2.
What are the key properties of carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide?
carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide has a molecular weight of 816.25 g/mol, XLogP of 8.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethanethiolate;iron;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);dihydroiodide is sourced from PubChem (CID 156619335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).