bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate

C36H28F3FeI2N4O6S — CID 139049828

IUPACbis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate
SMILESCCCO.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.C3H8O.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;1-2-3-4;2-1(3,4)8(5,6)7;/h2*1-10,20H;4H,2-3H2,1H3;(H,5,6,7);/q;;;;+3/p-3/b19-10+;;;;
InChIKeyPDRHFGAFCXILKX-WBQOCISQSA-K
MW1011.36 g/mol
LogP7.76
Rot. Bonds5

About bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate

bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate (PubChem CID 139049828) has the molecular formula C36H28F3FeI2N4O6S and a molecular weight of 1011.36 g/mol. Its IUPAC name is bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate
PubChem CID139049828
Molecular FormulaC36H28F3FeI2N4O6S
Molecular Weight1011.36 g/mol
Exact Mass1010.91
IUPAC Namebis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate
SMILESCCCO.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.C3H8O.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;1-2-3-4;2-1(3,4)8(5,6)7;/h2*1-10,20H;4H,2-3H2,1H3;(H,5,6,7);/q;;;;+3/p-3/b19-10+;;;;
InChIKeyPDRHFGAFCXILKX-WBQOCISQSA-K
XLogP7.76
TPSA174.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.36
LogP ≤ 57.76
H-Bond Donors ≤ 51
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
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
Sodium;europium;[4-[7-(4-methylphenyl)-1,10-phenanthrolin-4-yl]phenyl] sulfite;4,4,4-trifluoro-1-phenylbutane-1,3-diol
CID 58667440
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate
CID 139165226
Acetonitrile;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;iodide
CID 139187686
Iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);1,3,5-trifluoro-2,4,6-triiodobenzene;chloride
CID 139187687
bis(N,N-dimethylformamide);bis(nickel(2+));bis(2-(quinolin-8-yliminomethyl)phenolate);diisothiocyanate
CID 139201897

Frequently Asked Questions

What is the IUPAC name of bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate?
The IUPAC name of bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate (CID 139049828) is bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate?
The canonical SMILES for bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate is CCCO.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-1-ol;trifluoromethanesulfonate?
The InChIKey is PDRHFGAFCXILKX-WBQOCISQSA-K. The full InChI is InChI=1S/2C16H11IN2O.C3H8O.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;1-2-3-4;2-1(3,4)8(5,6)7;/h2*1-10,20H;4H,2-3H2,1H3;(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-1-ol;trifluoromethanesulfonate?
bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);propan-1-ol;trifluoromethanesulfonate has a molecular weight of 1011.36 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 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-1-ol;trifluoromethanesulfonate is sourced from PubChem (CID 139049828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).