iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline

C18H9Cl5FeN2O+2 — CID 158371036

IUPACiron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Fe+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6HCl5O.Fe/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-8H;12H;/q;;+2
InChIKeyGUPPJFUGADZYGT-UHFFFAOYSA-N
MW502.39 g/mol
LogP7.44
Rot. Bonds

About iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline

iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline (PubChem CID 158371036) has the molecular formula C18H9Cl5FeN2O+2 and a molecular weight of 502.39 g/mol. Its IUPAC name is iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline.

Molecular Properties

Compound Nameiron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline
PubChem CID158371036
Molecular FormulaC18H9Cl5FeN2O+2
Molecular Weight502.39 g/mol
Exact Mass499.85
IUPAC Nameiron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline
SMILESOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Fe+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C12H8N2.C6HCl5O.Fe/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-8H;12H;/q;;+2
InChIKeyGUPPJFUGADZYGT-UHFFFAOYSA-N
XLogP7.44
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.39
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

osmium;tris(1,10-phenanthroline)
CID 14251798
iridium(3+);1,10-phenanthroline
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bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
dichlorocopper;hydrogen peroxide;1,10-phenanthroline
CID 158916437
iron(2+);bis(1,10-phenanthroline);dicyanide
CID 117059127
dichlororuthenium;tris(1,10-phenanthroline);hexahydrate
CID 53393580
1,10-phenanthroline-2-carboxylate;terbium(3+)
CID 161309891
bis(1,10-phenanthroline-2-carboxylate);ruthenium(2+)
CID 175903843

Frequently Asked Questions

What is the IUPAC name of iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline?
The IUPAC name of iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline (CID 158371036) is iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline.
What is the SMILES notation for iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline?
The canonical SMILES for iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline is Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Fe+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline?
The InChIKey is GUPPJFUGADZYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6HCl5O.Fe/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-1-2(8)4(10)6(12)5(11)3(1)9;/h1-8H;12H;/q;;+2.
What are the key properties of iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline?
iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline has a molecular weight of 502.39 g/mol, XLogP of 7.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);2,3,4,5,6-pentachlorophenol;1,10-phenanthroline is sourced from PubChem (CID 158371036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).