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

C68H48Br4Fe2N10O6S2 — CID 139165227

IUPACtetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
SMILESCO.CO.[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[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.2CNS.2CH4O.2Fe/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*2-1-3;2*1-2;;/h4*1-10,20H;;;2*2H,1H3;;/q;;;;2*-1;;;2*+3/p-4/b2*19-10+;;;;;;;;
InChIKeyHXRLWWFFYGRPAL-ZSYAYNBRSA-J
MW1596.64 g/mol
LogP15.82
Rot. Bonds8

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

tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate (PubChem CID 139165227) has the molecular formula C68H48Br4Fe2N10O6S2 and a molecular weight of 1596.64 g/mol. Its IUPAC name is tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate.

Molecular Properties

Compound Nametetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
PubChem CID139165227
Molecular FormulaC68H48Br4Fe2N10O6S2
Molecular Weight1596.64 g/mol
Exact Mass1591.86
IUPAC Nametetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate
SMILESCO.CO.[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[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.2CNS.2CH4O.2Fe/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*2-1-3;2*1-2;;/h4*1-10,20H;;;2*2H,1H3;;/q;;;;2*-1;;;2*+3/p-4/b2*19-10+;;;;;;;;
InChIKeyHXRLWWFFYGRPAL-ZSYAYNBRSA-J
XLogP15.82
TPSA278.30 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001596.64
LogP ≤ 515.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

{[(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(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
CID 139165382
Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
CID 139165383
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(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);4-methylbenzenesulfonate;hydrate
CID 168342327
[Fe(qsal-Cl)(qsal-Br)]NCS MeOH
CID 139178147
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;diisothiocyanate?
The IUPAC name of tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate (CID 139165227) is tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate.
What is the SMILES notation for tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate?
The canonical SMILES for tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate is CO.CO.[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[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;diisothiocyanate?
The InChIKey is HXRLWWFFYGRPAL-ZSYAYNBRSA-J. The full InChI is InChI=1S/4C16H11BrN2O.2CNS.2CH4O.2Fe/c4*17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14;2*2-1-3;2*1-2;;/h4*1-10,20H;;;2*2H,1H3;;/q;;;;2*-1;;;2*+3/p-4/b2*19-10+;;;;;;;;.
What are the key properties of tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate?
tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate has a molecular weight of 1596.64 g/mol, XLogP of 15.82, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;diisothiocyanate is sourced from PubChem (CID 139165227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).