carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene

C17H16FeO4 — CID 135047753

IUPACcarbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene
SMILESCOC1=C[C@@H](c2ccccc2)CC=C1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H16O.3CO.Fe/c1-11-8-9-13(10-14(11)15-2)12-6-4-3-5-7-12;3*1-2;/h3-8,10,13H,9H2,1-2H3;;;;/t13-;;;;/m0..../s1
InChIKeyJGEUSBWVHXRBPP-AHJYMZSGSA-N
MW340.16 g/mol
LogP3.54
Rot. Bonds2

About carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene

carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene (PubChem CID 135047753) has the molecular formula C17H16FeO4 and a molecular weight of 340.16 g/mol. Its IUPAC name is carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Namecarbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene
PubChem CID135047753
Molecular FormulaC17H16FeO4
Molecular Weight340.16 g/mol
Exact Mass340.04
IUPAC Namecarbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene
SMILESCOC1=C[C@@H](c2ccccc2)CC=C1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H16O.3CO.Fe/c1-11-8-9-13(10-14(11)15-2)12-6-4-3-5-7-12;3*1-2;/h3-8,10,13H,9H2,1-2H3;;;;/t13-;;;;/m0..../s1
InChIKeyJGEUSBWVHXRBPP-AHJYMZSGSA-N
XLogP3.54
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene?
The IUPAC name of carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene (CID 135047753) is carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene.
What is the SMILES notation for carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene?
The canonical SMILES for carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene is COC1=C[C@@H](c2ccccc2)CC=C1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene?
The InChIKey is JGEUSBWVHXRBPP-AHJYMZSGSA-N. The full InChI is InChI=1S/C14H16O.3CO.Fe/c1-11-8-9-13(10-14(11)15-2)12-6-4-3-5-7-12;3*1-2;/h3-8,10,13H,9H2,1-2H3;;;;/t13-;;;;/m0..../s1.
What are the key properties of carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene?
carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene has a molecular weight of 340.16 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;(5S)-3-methoxy-2-methyl-5-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 135047753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).