bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)

C34H20F6FeI2N5O6S2 — CID 139187974

IUPACbis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+3].[O-]c1ccc(I)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(I)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11IN2O.C2F6NO4S2.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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h2*1-10,20H;;/q;;-1;+3/p-2/b19-10+;;;
InChIKeyGUQRQGTVOXNSMC-DWZOPUQCSA-L
MW1082.34 g/mol
LogP8.38
Rot. Bonds6

About bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)

bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+) (PubChem CID 139187974) has the molecular formula C34H20F6FeI2N5O6S2 and a molecular weight of 1082.34 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+).

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
PubChem CID139187974
Molecular FormulaC34H20F6FeI2N5O6S2
Molecular Weight1082.34 g/mol
Exact Mass1081.82
IUPAC Namebis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
SMILESO=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+3].[O-]c1ccc(I)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(I)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11IN2O.C2F6NO4S2.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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h2*1-10,20H;;/q;;-1;+3/p-2/b19-10+;;;
InChIKeyGUQRQGTVOXNSMC-DWZOPUQCSA-L
XLogP8.38
TPSA179.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.34
LogP ≤ 58.38
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'}

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Related Compounds

4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
5-bromo-2-(quinolin-8-yliminomethyl)phenol
CID 137082979
2-hydroxy-5-methyl-3-(quinolin-8-yliminomethyl)benzaldehyde
CID 136675336
4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
CID 139178147
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
2-(quinolin-8-yliminomethyl)benzene-1,4-diol
CID 136851567
1-pyridin-2-yl-N-quinolin-8-ylmethanimine
CID 15764078
8-(quinolin-8-ylmethylideneamino)naphthalene-1,3,6-trisulfonic acid
CID 15101192
N-(2-fluoro-4-iodophenyl)quinoline-8-sulfonamide
CID 5007550
potassium;quinolin-8-olate;sulfuric acid
CID 170843806
copper;bis(2,4-dibromo-6-(naphthalen-1-yliminomethyl)phenolate);1,10-phenanthroline
CID 139073230
4-fluoro-2-[[2-[(5-fluoro-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;platinum(2+)
CID 86298558

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+) (CID 139187974) is bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+).
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+) is O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Fe+3].[O-]c1ccc(I)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(I)cc1C=Nc1cccc2cccnc12.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)?
The InChIKey is GUQRQGTVOXNSMC-DWZOPUQCSA-L. The full InChI is InChI=1S/2C16H11IN2O.C2F6NO4S2.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;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8;/h2*1-10,20H;;/q;;-1;+3/p-2/b19-10+;;;.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)?
bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+) has a molecular weight of 1082.34 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+) is sourced from PubChem (CID 139187974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).