acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)

C28H21F8FeN5O6S2 — CID 139156770

IUPACacetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.Fc1ccccc1/N=C/c1ccccn1.Fc1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/2C12H9FN2.C2H3N.2CHF3O3S.Fe/c2*13-11-6-1-2-7-12(11)15-9-10-5-3-4-8-14-10;1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-9H;1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b2*15-9+;;;;
InChIKeyZRLOXQYUIJBRGN-QKJCUKERSA-L
MW795.47 g/mol
LogP6.57
Rot. Bonds4

About acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)

acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate) (PubChem CID 139156770) has the molecular formula C28H21F8FeN5O6S2 and a molecular weight of 795.47 g/mol. Its IUPAC name is acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Nameacetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)
PubChem CID139156770
Molecular FormulaC28H21F8FeN5O6S2
Molecular Weight795.47 g/mol
Exact Mass795.02
IUPAC Nameacetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)
SMILESCC#N.Fc1ccccc1/N=C/c1ccccn1.Fc1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
InChIInChI=1S/2C12H9FN2.C2H3N.2CHF3O3S.Fe/c2*13-11-6-1-2-7-12(11)15-9-10-5-3-4-8-14-10;1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-9H;1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b2*15-9+;;;;
InChIKeyZRLOXQYUIJBRGN-QKJCUKERSA-L
XLogP6.57
TPSA188.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.47
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Phenyl-di(pyridin-1-ium-1-yl)-lambda3-iodane;bis(trifluoromethanesulfonate)
CID 10941368
Bis(4-dimethylaminopyridin-1-ium-1-yl)phenyliodane bis(trifluoromethanesulfonate)
CID 15783561
[Fe(OTf)2(mcp)]
CID 53314867
[Fe(OTf)2(tpa)]
CID 53314868
[Fe(OTf)2(bpbp)]
CID 53314869
Acetonitrile;1-(dipyridin-2-ylmethyl)-4,7-dimethyl-1,4,7-triazonane;iron(2+);bis(trifluoromethanesulfonate)
CID 53314872
N,N'-dimethyl-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;iron(2+);bis(trifluoromethanesulfonate)
CID 53314874
bis(N,N-dimethylpyridin-4-amine);triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974231
2-Pyridin-2-ylpyridine;triphenyl-bis(trifluoromethylsulfonyloxy)bismuth
CID 138974233
Bis(bis(trifluoromethylsulfonyl)azanide);bis(2-(2-ethylpyridin-1-ium-1-yl)acetonitrile)
CID 139037027
1,2-Bis(2,2,4,4,5,5-hexakis(2,4,6-trimethylphenyl)-3-methyl-2,4,5-trisila-1,3-distannabicylo[1.1.1]pentan)ethyne
CID 139042611
{N,N'-Bis[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-kappa^4^N,N',N'',N'''}bis(trifluoromethanesulfanato-kappaO)copper(II)
CID 139075450

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)?
The IUPAC name of acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate) (CID 139156770) is acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate).
What is the SMILES notation for acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)?
The canonical SMILES for acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate) is CC#N.Fc1ccccc1/N=C/c1ccccn1.Fc1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].
What is the InChIKey of acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)?
The InChIKey is ZRLOXQYUIJBRGN-QKJCUKERSA-L. The full InChI is InChI=1S/2C12H9FN2.C2H3N.2CHF3O3S.Fe/c2*13-11-6-1-2-7-12(11)15-9-10-5-3-4-8-14-10;1-2-3;2*2-1(3,4)8(5,6)7;/h2*1-9H;1H3;2*(H,5,6,7);/q;;;;;+2/p-2/b2*15-9+;;;;.
What are the key properties of acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate)?
acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate) has a molecular weight of 795.47 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(N-(2-fluorophenyl)-1-pyridin-2-ylmethanimine);iron(2+);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139156770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).