bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate

C40H26F12FeN8O9S4 — CID 139087157

IUPACbis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate
SMILESO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C2F6NO4S2.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h3*1-8H;;;;1H2/q;;;2*-1;+2;
InChIKeyHAQGRQHJYBAIEJ-UHFFFAOYSA-N
MW1174.78 g/mol
LogP9.64
Rot. Bonds4

About bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate

bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate (PubChem CID 139087157) has the molecular formula C40H26F12FeN8O9S4 and a molecular weight of 1174.78 g/mol. Its IUPAC name is bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namebis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate
PubChem CID139087157
Molecular FormulaC40H26F12FeN8O9S4
Molecular Weight1174.78 g/mol
Exact Mass1173.99
IUPAC Namebis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate
SMILESO.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/3C12H8N2.2C2F6NO4S2.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h3*1-8H;;;;1H2/q;;;2*-1;+2;
InChIKeyHAQGRQHJYBAIEJ-UHFFFAOYSA-N
XLogP9.64
TPSA273.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.78
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,10-Phenanthroline ferrous sulfate
CID 84567
Delta-[ru(Bpy)2dppz]2+
CID 57336495
Bis(1,10-phenanthroline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium
CID 57339425
Silver;bis(1,10-phenanthroline);trifluoromethanesulfonate
CID 15843295
2,6-Dipyridin-2-ylpyridine;1,10-phenanthroline;ruthenium(2+)
CID 5289316
Bis(pyrazino[2,3-f]quinoxaline);quinoxalino[2,3-f][1,10]phenanthroline;ruthenium(2+)
CID 57261388
Tris(1,10-phenanthroline)ruthenium(2+)
CID 9548754
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium(2+)
CID 11980300
ZINC;bis(1,10-phenanthroline);bis(trifluoromethanesulfonate)
CID 139048112
Bis(1,10-phenanthroline)(dicyanamido)copper(II) trifluoromethanesulfonate
CID 139058873
Bis(1-{[(quinolin-8-yl)imino]methyl}pyrene-kappa^2^N,N')silver(I) trifluoromethanesulfonate
CID 139088167
Octakis(palladium(2+));octakis(1,10-phenanthroline);octakis(trifluoromethanesulfonate);octaacetate;dihydrate
CID 139097437

Frequently Asked Questions

What is the IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate?
The IUPAC name of bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate (CID 139087157) is bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate.
What is the SMILES notation for bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate?
The canonical SMILES for bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate is O.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate?
The InChIKey is HAQGRQHJYBAIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H8N2.2C2F6NO4S2.Fe.H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;;/h3*1-8H;;;;1H2/q;;;2*-1;+2;.
What are the key properties of bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate?
bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate has a molecular weight of 1174.78 g/mol, XLogP of 9.64, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(trifluoromethylsulfonyl)azanide);iron(2+);tris(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139087157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).