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

C68H56Br4Fe2N10O14 — CID 139165383

IUPACtetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
SMILESCO.CO.CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+3].[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/4C16H11BrN2O.4CH4O.2Fe.2NO3/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;4*1-2;;;2*2-1(3)4/h4*1-10,20H;4*2H,1H3;;;;/q;;;;;;;;2*+3;2*-1/p-4/b2*19-10+;;;;;;;;;;
InChIKeyOSTIKDIXHSMCHF-HJSKXFBISA-J
MW1668.56 g/mol
LogP13.24
Rot. Bonds8

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

tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate (PubChem CID 139165383) has the molecular formula C68H56Br4Fe2N10O14 and a molecular weight of 1668.56 g/mol. Its IUPAC name is tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate.

Molecular Properties

Compound Nametetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
PubChem CID139165383
Molecular FormulaC68H56Br4Fe2N10O14
Molecular Weight1668.56 g/mol
Exact Mass1663.94
IUPAC Nametetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
SMILESCO.CO.CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+3].[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12
InChIInChI=1S/4C16H11BrN2O.4CH4O.2Fe.2NO3/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;4*1-2;;;2*2-1(3)4/h4*1-10,20H;4*2H,1H3;;;;/q;;;;;;;;2*+3;2*-1/p-4/b2*19-10+;;;;;;;;;;
InChIKeyOSTIKDIXHSMCHF-HJSKXFBISA-J
XLogP13.24
TPSA406.56 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001668.56
LogP ≤ 513.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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

Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
CID 139165227
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
CID 139165382
Bis(4-bromo-2-(4-bromo-2-pyridinyl)pyridine);bis(cobalt(2+));2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-4-methylphenyl]azanidyl-5-methylphenyl]iminomethyl]phenolate;methanol;perchlorate
CID 168338456
Bis(cobalt(3+));methanol;tetrakis(quinolin-8-amine);bis(3,4,5,6-tetrabromobenzene-1,2-diolate);dinitrate
CID 168340573
Bis(cobalt(3+));methanol;tetrakis(1,10-phenanthroline);bis(3,4,5,6-tetrabromobenzene-1,2-diolate);diperchlorate
CID 168340574
Bis(cobalt(3+));methanol;tetrakis(7-(quinolin-8-yliminomethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-olate);dinitrate
CID 168344695
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(dichloromethane);iron(3+);tetraphenylboranuide
CID 139178148
[Fe(qsal-Cl)(qsal-Br)]PF6
CID 139178150
Bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate
CID 139207152

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate?
The IUPAC name of tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate (CID 139165383) is tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate.
What is the SMILES notation for tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate?
The canonical SMILES for tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate is CO.CO.CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Fe+3].[Fe+3].[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1/C=N/c1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.[O-]c1ccc(Br)cc1C=Nc1cccc2cccnc12.
What is the InChIKey of tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate?
The InChIKey is OSTIKDIXHSMCHF-HJSKXFBISA-J. The full InChI is InChI=1S/4C16H11BrN2O.4CH4O.2Fe.2NO3/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;4*1-2;;;2*2-1(3)4/h4*1-10,20H;4*2H,1H3;;;;/q;;;;;;;;2*+3;2*-1/p-4/b2*19-10+;;;;;;;;;;.
What are the key properties of tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate?
tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate has a molecular weight of 1668.56 g/mol, XLogP of 13.24, 8 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate is sourced from PubChem (CID 139165383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).