tris(iron(2+));oxolane;hexakis(2-phenylbenzoate)

C94H86Fe3O16 — CID 139141515

IUPACtris(iron(2+));oxolane;hexakis(2-phenylbenzoate)
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.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/6C13H10O2.4C4H8O.3Fe/c6*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;4*1-2-4-5-3-1;;;/h6*1-9H,(H,14,15);4*1-4H2;;;/q;;;;;;;;;;3*+2/p-6
InChIKeyJEUNSCCHSQELJF-UHFFFAOYSA-H
MW1639.24 g/mol
LogP13.48
Rot. Bonds12

About tris(iron(2+));oxolane;hexakis(2-phenylbenzoate)

tris(iron(2+));oxolane;hexakis(2-phenylbenzoate) (PubChem CID 139141515) has the molecular formula C94H86Fe3O16 and a molecular weight of 1639.24 g/mol. Its IUPAC name is tris(iron(2+));oxolane;hexakis(2-phenylbenzoate).

Molecular Properties

Compound Nametris(iron(2+));oxolane;hexakis(2-phenylbenzoate)
PubChem CID139141515
Molecular FormulaC94H86Fe3O16
Molecular Weight1639.24 g/mol
Exact Mass1638.40
IUPAC Nametris(iron(2+));oxolane;hexakis(2-phenylbenzoate)
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.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/6C13H10O2.4C4H8O.3Fe/c6*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;4*1-2-4-5-3-1;;;/h6*1-9H,(H,14,15);4*1-4H2;;;/q;;;;;;;;;;3*+2/p-6
InChIKeyJEUNSCCHSQELJF-UHFFFAOYSA-H
XLogP13.48
TPSA277.70 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001639.24
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(iron(2+));oxolane;hexakis(2-phenylbenzoate)?
The IUPAC name of tris(iron(2+));oxolane;hexakis(2-phenylbenzoate) (CID 139141515) is tris(iron(2+));oxolane;hexakis(2-phenylbenzoate).
What is the SMILES notation for tris(iron(2+));oxolane;hexakis(2-phenylbenzoate)?
The canonical SMILES for tris(iron(2+));oxolane;hexakis(2-phenylbenzoate) is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.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 tris(iron(2+));oxolane;hexakis(2-phenylbenzoate)?
The InChIKey is JEUNSCCHSQELJF-UHFFFAOYSA-H. The full InChI is InChI=1S/6C13H10O2.4C4H8O.3Fe/c6*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;4*1-2-4-5-3-1;;;/h6*1-9H,(H,14,15);4*1-4H2;;;/q;;;;;;;;;;3*+2/p-6.
What are the key properties of tris(iron(2+));oxolane;hexakis(2-phenylbenzoate)?
tris(iron(2+));oxolane;hexakis(2-phenylbenzoate) has a molecular weight of 1639.24 g/mol, XLogP of 13.48, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(iron(2+));oxolane;hexakis(2-phenylbenzoate) is sourced from PubChem (CID 139141515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).