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

C40H25F3FeI4N5O2 — CID 139187686

IUPACacetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide
SMILESCC#N.Fc1c(I)c(F)c(I)c(F)c1I.[Fe+3].[I-].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.C6F3I3.C2H3N.Fe.HI/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;1-2-3;;/h2*1-11,19H;;1H3;;1H/q;;;;+3;/p-3/b18-11+;;;;;
InChIKeySFAUSYUJFAFSJF-TULNIQCWSA-K
MW1228.13 g/mol
LogP7.57
Rot. Bonds4

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

acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide (PubChem CID 139187686) has the molecular formula C40H25F3FeI4N5O2 and a molecular weight of 1228.13 g/mol. Its IUPAC name is acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide.

Molecular Properties

Compound Nameacetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide
PubChem CID139187686
Molecular FormulaC40H25F3FeI4N5O2
Molecular Weight1228.13 g/mol
Exact Mass1227.75
IUPAC Nameacetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide
SMILESCC#N.Fc1c(I)c(F)c(I)c(F)c1I.[Fe+3].[I-].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H12N2O.C6F3I3.C2H3N.Fe.HI/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;1-2-3;;/h2*1-11,19H;;1H3;;1H/q;;;;+3;/p-3/b18-11+;;;;;
InChIKeySFAUSYUJFAFSJF-TULNIQCWSA-K
XLogP7.57
TPSA120.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.13
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
CID 139142660
Cobalt(2+);bis(2,4-ditert-butyl-6-(quinolin-8-yliminomethyl)phenolate)
CID 139163130

Frequently Asked Questions

What is the IUPAC name of acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide?
The IUPAC name of acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide (CID 139187686) is acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide.
What is the SMILES notation for acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide?
The canonical SMILES for acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide is CC#N.Fc1c(I)c(F)c(I)c(F)c1I.[Fe+3].[I-].[O-]c1ccccc1/C=N/c1cccc2cccnc12.[O-]c1ccccc1C=Nc1cccc2cccnc12.
What is the InChIKey of acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide?
The InChIKey is SFAUSYUJFAFSJF-TULNIQCWSA-K. The full InChI is InChI=1S/2C16H12N2O.C6F3I3.C2H3N.Fe.HI/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;1-2-3;;/h2*1-11,19H;;1H3;;1H/q;;;;+3;/p-3/b18-11+;;;;;.
What are the key properties of acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide?
acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide has a molecular weight of 1228.13 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide is sourced from PubChem (CID 139187686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).