bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate

C46H50Br2N6Ni2O13S2 — CID 139207152

IUPACbis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate
SMILESCCO.CCO.O.O.O.O=S(=O)([O-])CC/N=C\c1cc(Br)ccc1[O-].O=S(=O)([O-])CC/N=C\c1cc(Br)ccc1[O-].[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C9H10BrNO4S.2C2H6O.2Ni.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-8-1-2-9(12)7(5-8)6-11-3-4-16(13,14)15;2*1-2-3;;;;;/h2*1-8H;2*1-2,5-6,12H,3-4H2,(H,13,14,15);2*3H,2H2,1H3;;;3*1H2/q;;;;;;2*+2;;;/p-4/b;;2*11-6-;;;;;;;
InChIKeyUSQSYAFTTRTMDF-HJQJVMFQSA-J
MW1236.26 g/mol
LogP4.06
Rot. Bonds8

About bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate

bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate (PubChem CID 139207152) has the molecular formula C46H50Br2N6Ni2O13S2 and a molecular weight of 1236.26 g/mol. Its IUPAC name is bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate.

Molecular Properties

Compound Namebis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate
PubChem CID139207152
Molecular FormulaC46H50Br2N6Ni2O13S2
Molecular Weight1236.26 g/mol
Exact Mass1232.00
IUPAC Namebis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate
SMILESCCO.CCO.O.O.O.O=S(=O)([O-])CC/N=C\c1cc(Br)ccc1[O-].O=S(=O)([O-])CC/N=C\c1cc(Br)ccc1[O-].[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2C9H10BrNO4S.2C2H6O.2Ni.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-8-1-2-9(12)7(5-8)6-11-3-4-16(13,14)15;2*1-2-3;;;;;/h2*1-8H;2*1-2,5-6,12H,3-4H2,(H,13,14,15);2*3H,2H2,1H3;;;3*1H2/q;;;;;;2*+2;;;/p-4/b;;2*11-6-;;;;;;;
InChIKeyUSQSYAFTTRTMDF-HJQJVMFQSA-J
XLogP4.06
TPSA371.76 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.26
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
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
Tetrakis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);bis(iron(3+));methanol;dinitrate
CID 139165383
Oxidanium;2-[(5-bromo-3-methoxy-2-oxidophenyl)methylideneamino]ethanesulfonate;cobalt(2+);ethanol;1,10-phenanthroline
CID 168303396
Aqua{2-[(E)-3,5-dibromo-2-oxidobenzylideneamino]ethanesulfonato}(1,10-phenanthroline)zinc(II) ethanol solvate
CID 168308815
Aqua{2-[(E)-(3,5-dibromo-2-oxidophenyl)methyleneamino]ethanesulfonato-kappa^3^O,N,O'}(1,10-phenanthroline-kappa^2^N,N')nickel(II) ethanol solvate
CID 168308822
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(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate?
The IUPAC name of bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate (CID 139207152) is bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate.
What is the SMILES notation for bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate?
The canonical SMILES for bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate is CCO.CCO.O.O.O.O=S(=O)([O-])CC/N=C\c1cc(Br)ccc1[O-].O=S(=O)([O-])CC/N=C\c1cc(Br)ccc1[O-].[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate?
The InChIKey is USQSYAFTTRTMDF-HJQJVMFQSA-J. The full InChI is InChI=1S/2C12H8N2.2C9H10BrNO4S.2C2H6O.2Ni.3H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-8-1-2-9(12)7(5-8)6-11-3-4-16(13,14)15;2*1-2-3;;;;;/h2*1-8H;2*1-2,5-6,12H,3-4H2,(H,13,14,15);2*3H,2H2,1H3;;;3*1H2/q;;;;;;2*+2;;;/p-4/b;;2*11-6-;;;;;;;.
What are the key properties of bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate?
bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate has a molecular weight of 1236.26 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(5-bromo-2-oxidophenyl)methylideneamino]ethanesulfonate);ethanol;bis(nickel(2+));bis(1,10-phenanthroline);trihydrate is sourced from PubChem (CID 139207152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).