bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate

C34H28Br2FeN5O7 — CID 139165382

IUPACbis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
SMILESCO.CO.O=[N+]([O-])[O-].[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11BrN2O.2CH4O.Fe.NO3/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*1-2;;2-1(3)4/h2*1-10,20H;2*2H,1H3;;/q;;;;+3;-1/p-2/b19-10+;;;;;
InChIKeyGNNBATWSLXHXEC-XRRKDMESSA-L
MW834.28 g/mol
LogP6.62
Rot. Bonds4

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

bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate (PubChem CID 139165382) has the molecular formula C34H28Br2FeN5O7 and a molecular weight of 834.28 g/mol. Its IUPAC name is bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate.

Molecular Properties

Compound Namebis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
PubChem CID139165382
Molecular FormulaC34H28Br2FeN5O7
Molecular Weight834.28 g/mol
Exact Mass831.97
IUPAC Namebis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
SMILESCO.CO.O=[N+]([O-])[O-].[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/2C16H11BrN2O.2CH4O.Fe.NO3/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*1-2;;2-1(3)4/h2*1-10,20H;2*2H,1H3;;/q;;;;+3;-1/p-2/b19-10+;;;;;
InChIKeyGNNBATWSLXHXEC-XRRKDMESSA-L
XLogP6.62
TPSA203.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.28
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bis(4-iodo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;trifluoromethanesulfonate
CID 139183300
Bis[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]manganese(III) nitrate
CID 139068050
kappa^4^O,O',N,N'}(pyridine-kappaN)zinc(II)
CID 139072312
{[(5-Bromo-2-oxidophenyl)methyleneamino]methanesulfonato-kappa^3^O,N,O'}(methanol-kappaO)(1,10-phenanthroline-kappa^2^N,N')cadmium(II)
CID 139072956
Bis{2,4-dibromo-6-[(naphthalen-1-ylimino)methyl]phenolato-kappa^2^N, O}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139073230
{2-[(5-Bromo-2-oxidobenzylidene)amino-kappa^2^N,O]-3-methylpentanoato-kappaO}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139074675
Dichloromethane;iron(3+);bis(2-(quinolin-8-yliminomethyl)phenolate);isoselenocyanate
CID 139120327
Iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
CID 139142660
Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
CID 139165227
Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
CID 139165383
Bis[2-(8-quinolyliminomethyl)phenolato-kappa^3^N,N',O]iron(III) azide
CID 168309797
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);4-methylbenzenesulfonate;hydrate
CID 168342327

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate?
The IUPAC name of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate (CID 139165382) is bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate.
What is the SMILES notation for bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate?
The canonical SMILES for bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate is CO.CO.O=[N+]([O-])[O-].[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.
What is the InChIKey of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate?
The InChIKey is GNNBATWSLXHXEC-XRRKDMESSA-L. The full InChI is InChI=1S/2C16H11BrN2O.2CH4O.Fe.NO3/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*1-2;;2-1(3)4/h2*1-10,20H;2*2H,1H3;;/q;;;;+3;-1/p-2/b19-10+;;;;;.
What are the key properties of bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate?
bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate has a molecular weight of 834.28 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate is sourced from PubChem (CID 139165382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).