bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)

C86H74Fe3O16 — CID 139141516

IUPACbis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)
SMILESCOCCOC.COCCOC.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/6C13H10O2.2C4H10O2.3Fe/c6*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-5-3-4-6-2;;;/h6*1-9H,(H,14,15);2*3-4H2,1-2H3;;;/q;;;;;;;;3*+2/p-6
InChIKeyULKFOXVZCOGFLB-UHFFFAOYSA-H
MW1531.06 g/mol
LogP10.85
Rot. Bonds18

About bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)

bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate) (PubChem CID 139141516) has the molecular formula C86H74Fe3O16 and a molecular weight of 1531.06 g/mol. Its IUPAC name is bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate).

Molecular Properties

Compound Namebis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)
PubChem CID139141516
Molecular FormulaC86H74Fe3O16
Molecular Weight1531.06 g/mol
Exact Mass1530.30
IUPAC Namebis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)
SMILESCOCCOC.COCCOC.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/6C13H10O2.2C4H10O2.3Fe/c6*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-5-3-4-6-2;;;/h6*1-9H,(H,14,15);2*3-4H2,1-2H3;;;/q;;;;;;;;3*+2/p-6
InChIKeyULKFOXVZCOGFLB-UHFFFAOYSA-H
XLogP10.85
TPSA277.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.06
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)?
The IUPAC name of bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate) (CID 139141516) is bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate).
What is the SMILES notation for bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)?
The canonical SMILES for bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate) is COCCOC.COCCOC.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)?
The InChIKey is ULKFOXVZCOGFLB-UHFFFAOYSA-H. The full InChI is InChI=1S/6C13H10O2.2C4H10O2.3Fe/c6*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-5-3-4-6-2;;;/h6*1-9H,(H,14,15);2*3-4H2,1-2H3;;;/q;;;;;;;;3*+2/p-6.
What are the key properties of bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate)?
bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate) has a molecular weight of 1531.06 g/mol, XLogP of 10.85, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dimethoxyethane);tris(iron(2+));hexakis(2-phenylbenzoate) is sourced from PubChem (CID 139141516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).