bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate

C34H24Cl2FeN5O3S — CID 139165226

IUPACbis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate
SMILESCO.[Fe+3].[N-]=C=S.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11ClN2O.CNS.CH4O.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;2-1-3;1-2;/h2*1-10,20H;;2H,1H3;/q;;-1;;+3/p-2/b19-10+;;;;
InChIKeyPLTBUQCIOINMAD-WBQOCISQSA-L
MW709.42 g/mol
LogP7.69
Rot. Bonds4

About bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate

bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate (PubChem CID 139165226) has the molecular formula C34H24Cl2FeN5O3S and a molecular weight of 709.42 g/mol. Its IUPAC name is bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate.

Molecular Properties

Compound Namebis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate
PubChem CID139165226
Molecular FormulaC34H24Cl2FeN5O3S
Molecular Weight709.42 g/mol
Exact Mass708.03
IUPAC Namebis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate
SMILESCO.[Fe+3].[N-]=C=S.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11ClN2O.CNS.CH4O.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;2-1-3;1-2;/h2*1-10,20H;;2H,1H3;/q;;-1;;+3/p-2/b19-10+;;;;
InChIKeyPLTBUQCIOINMAD-WBQOCISQSA-L
XLogP7.69
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.42
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
{4,4'-Dichloro-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-kappa^4^O,N,N',O'}(pyridine-kappaN)zinc(II)
CID 139072345
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(2+)
CID 139187307
Tetrakis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(2+))
CID 139187308
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
Bis[2-(8-quinolyliminomethyl)phenolato-kappa^3^N,N',O]iron(III) azide
CID 168309797

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate?
The IUPAC name of bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate (CID 139165226) is bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate.
What is the SMILES notation for bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate?
The canonical SMILES for bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate is CO.[Fe+3].[N-]=C=S.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Cl)cc1C=Nc1cccc2cccnc12.
What is the InChIKey of bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate?
The InChIKey is PLTBUQCIOINMAD-WBQOCISQSA-L. The full InChI is InChI=1S/2C16H11ClN2O.CNS.CH4O.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;2-1-3;1-2;/h2*1-10,20H;;2H,1H3;/q;;-1;;+3/p-2/b19-10+;;;;.
What are the key properties of bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate?
bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate has a molecular weight of 709.42 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;isothiocyanate is sourced from PubChem (CID 139165226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).