iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate

C34H22F12FeN6O4P2 — CID 139140748

IUPACiron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(c1ccccn1)c1cccc(C(=O)c2ccccn2)n1.O=C(c1ccccn1)c1cccc(C(=O)c2ccccn2)n1.[Fe+2]
InChIInChI=1S/2C17H11N3O2.2F6P.Fe/c2*21-16(12-6-1-3-10-18-12)14-8-5-9-15(20-14)17(22)13-7-2-4-11-19-13;2*1-7(2,3,4,5)6;/h2*1-11H;;;/q;;2*-1;+2
InChIKeyXNKIGOWIJFEMMZ-UHFFFAOYSA-N
MW924.36 g/mol
LogP11.43
Rot. Bonds8

About iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate

iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate (PubChem CID 139140748) has the molecular formula C34H22F12FeN6O4P2 and a molecular weight of 924.36 g/mol. Its IUPAC name is iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate.

Molecular Properties

Compound Nameiron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate
PubChem CID139140748
Molecular FormulaC34H22F12FeN6O4P2
Molecular Weight924.36 g/mol
Exact Mass924.03
IUPAC Nameiron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(c1ccccn1)c1cccc(C(=O)c2ccccn2)n1.O=C(c1ccccn1)c1cccc(C(=O)c2ccccn2)n1.[Fe+2]
InChIInChI=1S/2C17H11N3O2.2F6P.Fe/c2*21-16(12-6-1-3-10-18-12)14-8-5-9-15(20-14)17(22)13-7-2-4-11-19-13;2*1-7(2,3,4,5)6;/h2*1-11H;;;/q;;2*-1;+2
InChIKeyXNKIGOWIJFEMMZ-UHFFFAOYSA-N
XLogP11.43
TPSA145.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.36
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Pyridine-2,6-diylbis(pyridin-2-ylmethanone)
CID 15387364
(E)-3-phenyl-1-(2-pyridyl)prop-2-en-1-one; 2-(2-pyridyl)pyridine; ruthenium(2+); dihexafluorophosphate
CID 6481872
(E)-3-[4-[(E)-3-oxo-3-(2-pyridyl)prop-1-enyl]phenyl]-1-(2-pyridyl)prop-2-en-1-one; 2-(2-pyridyl)pyridine; ruthenium(2+); tetrahexafluorophosphate
CID 11980897
1,2-Bis(6-pyridin-2-yl-2-pyridinyl)ethane-1,2-dione
CID 11760311
Bis(6-pyridin-2-yl-2-pyridinyl)methanone
CID 91378140
Disilver;bis([6-(pyridine-4-carbonyl)-2-pyridinyl]-pyridin-4-ylmethanone);dihexafluorophosphate
CID 139144391
Bis(6-pyridin-2-yl-2-pyridinyl)methanone;manganese(2+);diperchlorate
CID 139162089
Copper;bis(6-pyridin-2-yl-2-pyridinyl)methanone;diperchlorate
CID 139162094
Bis(acetonitrile);bis(6-pyridin-2-yl-2-pyridinyl)methanone;cadmium(2+);diperchlorate
CID 139162097
Disilver;tetrakis(acetonitrile);bis(pyridin-2-yl(pyridin-4-yl)methanone);dihexafluorophosphate
CID 139179370
Copper;bis([6-(pyridine-3-carbonyl)-2-pyridinyl]-pyridin-3-ylmethanone);ditetrafluoroborate
CID 139194650
Palladium(2+);bis(pyridin-2-yl(pyrrol-1-id-2-yl)methanone)
CID 139205858

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate?
The IUPAC name of iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate (CID 139140748) is iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate.
What is the SMILES notation for iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate?
The canonical SMILES for iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate is F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.O=C(c1ccccn1)c1cccc(C(=O)c2ccccn2)n1.O=C(c1ccccn1)c1cccc(C(=O)c2ccccn2)n1.[Fe+2].
What is the InChIKey of iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate?
The InChIKey is XNKIGOWIJFEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11N3O2.2F6P.Fe/c2*21-16(12-6-1-3-10-18-12)14-8-5-9-15(20-14)17(22)13-7-2-4-11-19-13;2*1-7(2,3,4,5)6;/h2*1-11H;;;/q;;2*-1;+2.
What are the key properties of iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate?
iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate has a molecular weight of 924.36 g/mol, XLogP of 11.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis([6-(pyridine-2-carbonyl)-2-pyridinyl]-pyridin-2-ylmethanone);dihexafluorophosphate is sourced from PubChem (CID 139140748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).