bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate

C36H26F3FeI2N4O6S — CID 139049831

IUPACbis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
SMILESCC(C)=O.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-]c1ccc(I)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(I)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11IN2O.C3H6O.CHF3O3S.Fe/c2*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;1-3(2)4;2-1(3,4)8(5,6)7;/h2*1-10,20H;1-2H3;(H,5,6,7);/q;;;;+3/p-3/b19-10+;;;;
InChIKeySBLVZWYBEFZIAU-WBQOCISQSA-K
MW1009.34 g/mol
LogP7.97
Rot. Bonds4

About bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate

bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate (PubChem CID 139049831) has the molecular formula C36H26F3FeI2N4O6S and a molecular weight of 1009.34 g/mol. Its IUPAC name is bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
PubChem CID139049831
Molecular FormulaC36H26F3FeI2N4O6S
Molecular Weight1009.34 g/mol
Exact Mass1008.90
IUPAC Namebis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate
SMILESCC(C)=O.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-]c1ccc(I)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(I)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11IN2O.C3H6O.CHF3O3S.Fe/c2*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;1-3(2)4;2-1(3,4)8(5,6)7;/h2*1-10,20H;1-2H3;(H,5,6,7);/q;;;;+3/p-3/b19-10+;;;;
InChIKeySBLVZWYBEFZIAU-WBQOCISQSA-K
XLogP7.97
TPSA170.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.34
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', '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+);methanol;trifluoromethanesulfonate
CID 139183300
Bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
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
(NE,Z)-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
CID 139177609
copper;(NE,Z)-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline
CID 139177738
(Z)-4-oxopent-2-en-2-olate;oxygen(2-);2-(quinolin-8-yliminomethyl)phenolate;vanadium(4+)
CID 139177804

Frequently Asked Questions

What is the IUPAC name of bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate?
The IUPAC name of bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate (CID 139049831) is bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate?
The canonical SMILES for bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate is CC(C)=O.O=S(=O)([O-])C(F)(F)F.[Fe+3].[O-]c1ccc(I)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(I)cc1C=Nc1cccc2cccnc12.
What is the InChIKey of bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate?
The InChIKey is SBLVZWYBEFZIAU-WBQOCISQSA-K. The full InChI is InChI=1S/2C16H11IN2O.C3H6O.CHF3O3S.Fe/c2*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;1-3(2)4;2-1(3,4)8(5,6)7;/h2*1-10,20H;1-2H3;(H,5,6,7);/q;;;;+3/p-3/b19-10+;;;;.
What are the key properties of bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate?
bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate has a molecular weight of 1009.34 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-2-one;trifluoromethanesulfonate is sourced from PubChem (CID 139049831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).