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

C34H24BrClFeN5O3S — CID 139178147

IUPAC4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
SMILESCO.[Fe+3].[N-]=C=S.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12
InChIInChI=1S/C16H11BrN2O.C16H11ClN2O.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/b;19-10+;;;
InChIKeyQOCRWOOZMQDFHQ-MEIDTUTESA-L
MW753.87 g/mol
LogP7.80
Rot. Bonds4

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

4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate (PubChem CID 139178147) has the molecular formula C34H24BrClFeN5O3S and a molecular weight of 753.87 g/mol. Its IUPAC name is 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate.

Molecular Properties

Compound Name4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
PubChem CID139178147
Molecular FormulaC34H24BrClFeN5O3S
Molecular Weight753.87 g/mol
Exact Mass751.98
IUPAC Name4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
SMILESCO.[Fe+3].[N-]=C=S.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12
InChIInChI=1S/C16H11BrN2O.C16H11ClN2O.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/b;19-10+;;;
InChIKeyQOCRWOOZMQDFHQ-MEIDTUTESA-L
XLogP7.80
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 57.80
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'}

Analyze 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(quinolin-8-yliminomethyl)phenol
CID 137082979
4-nitro-2-(quinolin-8-yliminomethyl)phenolate
CID 2223529
4-chloro-2-nitro-6-(quinolin-8-yliminomethyl)phenolate
CID 7034126
2-(quinolin-8-yliminomethyl)benzene-1,4-diol
CID 136851567
bis(trifluoromethylsulfonyl)azanide;bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+)
CID 139187974
1-pyridin-2-yl-N-quinolin-8-ylmethanimine
CID 15764078
2-hydroxy-5-methyl-3-(quinolin-8-yliminomethyl)benzaldehyde
CID 136675336
copper;bis(2,4-dibromo-6-(naphthalen-1-yliminomethyl)phenolate);1,10-phenanthroline
CID 139073230
manganese(3+);1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;diisothiocyanate
CID 11826597
2-[(2-amino-5-bromophenyl)iminomethyl]-4-bromophenolate
CID 102050277
4-bromo-2-[(2,3-dichlorophenyl)iminomethyl]phenol
CID 710129
(5-bromo-2-fluorophenyl)-quinolin-8-ylmethanol
CID 79742263

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate?
The IUPAC name of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate (CID 139178147) is 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate.
What is the SMILES notation for 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate?
The canonical SMILES for 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate is CO.[Fe+3].[N-]=C=S.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Cl)cc1/C=N/c1cccc2cccnc12.
What is the InChIKey of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate?
The InChIKey is QOCRWOOZMQDFHQ-MEIDTUTESA-L. The full InChI is InChI=1S/C16H11BrN2O.C16H11ClN2O.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/b;19-10+;;;.
What are the key properties of 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate?
4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate has a molecular weight of 753.87 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate is sourced from PubChem (CID 139178147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).