tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)

C112H88Fe4O18 — CID 139141508

IUPACtetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)
SMILESC1CCOC1.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.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/8C13H10O2.2C4H8O.4Fe/c8*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-2-4-5-3-1;;;;/h8*1-9H,(H,14,15);2*1-4H2;;;;/q;;;;;;;;;;4*+2/p-8
InChIKeyOFMFAVSSMVZVCX-UHFFFAOYSA-F
MW1945.30 g/mol
LogP15.32
Rot. Bonds16

About tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)

tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate) (PubChem CID 139141508) has the molecular formula C112H88Fe4O18 and a molecular weight of 1945.30 g/mol. Its IUPAC name is tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate).

Molecular Properties

Compound Nametetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)
PubChem CID139141508
Molecular FormulaC112H88Fe4O18
Molecular Weight1945.30 g/mol
Exact Mass1944.34
IUPAC Nametetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)
SMILESC1CCOC1.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.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/8C13H10O2.2C4H8O.4Fe/c8*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-2-4-5-3-1;;;;/h8*1-9H,(H,14,15);2*1-4H2;;;;/q;;;;;;;;;;4*+2/p-8
InChIKeyOFMFAVSSMVZVCX-UHFFFAOYSA-F
XLogP15.32
TPSA339.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001945.30
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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 tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)?
The IUPAC name of tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate) (CID 139141508) is tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate).
What is the SMILES notation for tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)?
The canonical SMILES for tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate) is 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.O=C([O-])c1ccccc1-c1ccccc1.O=C([O-])c1ccccc1-c1ccccc1.[Fe+2].[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)?
The InChIKey is OFMFAVSSMVZVCX-UHFFFAOYSA-F. The full InChI is InChI=1S/8C13H10O2.2C4H8O.4Fe/c8*14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10;2*1-2-4-5-3-1;;;;/h8*1-9H,(H,14,15);2*1-4H2;;;;/q;;;;;;;;;;4*+2/p-8.
What are the key properties of tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate)?
tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate) has a molecular weight of 1945.30 g/mol, XLogP of 15.32, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iron(2+));oxolane;octakis(2-phenylbenzoate) is sourced from PubChem (CID 139141508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).