iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride

C38H22ClF3FeI3N4O2 — CID 139187687

IUPACiron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride
SMILESFc1c(I)c(F)c(I)c(F)c1I.[Cl-].[Fe+3].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.C6F3I3.ClH.Fe/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;7-1-4(10)2(8)6(12)3(9)5(1)11;;/h2*1-11,19H;;1H;/q;;;;+3/p-3/b18-11+;;;;
InChIKeyQMESIQKGGJQYGY-HSEBTKBPSA-K
MW1095.62 g/mol
LogP7.04
Rot. Bonds4

About iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride

iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride (PubChem CID 139187687) has the molecular formula C38H22ClF3FeI3N4O2 and a molecular weight of 1095.62 g/mol. Its IUPAC name is iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride.

Molecular Properties

Compound Nameiron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride
PubChem CID139187687
Molecular FormulaC38H22ClF3FeI3N4O2
Molecular Weight1095.62 g/mol
Exact Mass1094.79
IUPAC Nameiron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride
SMILESFc1c(I)c(F)c(I)c(F)c1I.[Cl-].[Fe+3].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.C6F3I3.ClH.Fe/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;7-1-4(10)2(8)6(12)3(9)5(1)11;;/h2*1-11,19H;;1H;/q;;;;+3/p-3/b18-11+;;;;
InChIKeyQMESIQKGGJQYGY-HSEBTKBPSA-K
XLogP7.04
TPSA96.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-ol;trifluoromethanesulfonate
CID 139049827
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate
CID 139049828
Ethanol;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049829
Acetonitrile;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);trifluoromethanesulfonate
CID 139049830
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
CID 139049831
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
Bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Copper bis(2-(quinolin-3-yliminomethyl)phenolate)
CID 139067163
3-Fluoro-2-(1,10-phenanthrolin-2-yl)phenolate;palladium(2+);acetate
CID 139097439
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
CID 139142660

Frequently Asked Questions

What is the IUPAC name of iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride?
The IUPAC name of iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride (CID 139187687) is iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride.
What is the SMILES notation for iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride?
The canonical SMILES for iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride is Fc1c(I)c(F)c(I)c(F)c1I.[Cl-].[Fe+3].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12.
What is the InChIKey of iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride?
The InChIKey is QMESIQKGGJQYGY-HSEBTKBPSA-K. The full InChI is InChI=1S/2C16H12N2O.C6F3I3.ClH.Fe/c2*19-15-9-2-1-5-13(15)11-18-14-8-3-6-12-7-4-10-17-16(12)14;7-1-4(10)2(8)6(12)3(9)5(1)11;;/h2*1-11,19H;;1H;/q;;;;+3/p-3/b18-11+;;;;.
What are the key properties of iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride?
iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride has a molecular weight of 1095.62 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride is sourced from PubChem (CID 139187687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).