bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)

C46H36FeN2O2 — CID 139135848

IUPACbis(2,6-diphenylphenolate);iron(2+);bis(pyridine)
SMILES[Fe+2].[O-]c1c(-c2ccccc2)cccc1-c1ccccc1.[O-]c1c(-c2ccccc2)cccc1-c1ccccc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C18H14O.2C5H5N.Fe/c2*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;2*1-2-4-6-5-3-1;/h2*1-13,19H;2*1-5H;/q;;;;+2/p-2
InChIKeyBCUBFOGASMYGBE-UHFFFAOYSA-L
MW704.65 g/mol
LogP10.35
Rot. Bonds4

About bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)

bis(2,6-diphenylphenolate);iron(2+);bis(pyridine) (PubChem CID 139135848) has the molecular formula C46H36FeN2O2 and a molecular weight of 704.65 g/mol. Its IUPAC name is bis(2,6-diphenylphenolate);iron(2+);bis(pyridine).

Molecular Properties

Compound Namebis(2,6-diphenylphenolate);iron(2+);bis(pyridine)
PubChem CID139135848
Molecular FormulaC46H36FeN2O2
Molecular Weight704.65 g/mol
Exact Mass704.21
IUPAC Namebis(2,6-diphenylphenolate);iron(2+);bis(pyridine)
SMILES[Fe+2].[O-]c1c(-c2ccccc2)cccc1-c1ccccc1.[O-]c1c(-c2ccccc2)cccc1-c1ccccc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C18H14O.2C5H5N.Fe/c2*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;2*1-2-4-6-5-3-1;/h2*1-13,19H;2*1-5H;/q;;;;+2/p-2
InChIKeyBCUBFOGASMYGBE-UHFFFAOYSA-L
XLogP10.35
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.65
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)?
The IUPAC name of bis(2,6-diphenylphenolate);iron(2+);bis(pyridine) (CID 139135848) is bis(2,6-diphenylphenolate);iron(2+);bis(pyridine).
What is the SMILES notation for bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)?
The canonical SMILES for bis(2,6-diphenylphenolate);iron(2+);bis(pyridine) is [Fe+2].[O-]c1c(-c2ccccc2)cccc1-c1ccccc1.[O-]c1c(-c2ccccc2)cccc1-c1ccccc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)?
The InChIKey is BCUBFOGASMYGBE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14O.2C5H5N.Fe/c2*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;2*1-2-4-6-5-3-1;/h2*1-13,19H;2*1-5H;/q;;;;+2/p-2.
What are the key properties of bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)?
bis(2,6-diphenylphenolate);iron(2+);bis(pyridine) has a molecular weight of 704.65 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-diphenylphenolate);iron(2+);bis(pyridine) is sourced from PubChem (CID 139135848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).