bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate

C44H48Br4Co3N6O11S2 — CID 139205097

IUPACbis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)(C/N=C/c1cc(Br)ccc1[O-])C/N=C/c1cc(Br)ccc1[O-].CC(C)(C/N=C/c1cc(Br)ccc1[O-])C/N=C/c1cc(Br)ccc1[O-].O.O.O.[Co+2].[Co+3].[Co+3].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C19H20Br2N2O2.2C2H4O2.2CNS.3Co.3H2O/c2*1-19(2,11-22-9-13-7-15(20)3-5-17(13)24)12-23-10-14-8-16(21)4-6-18(14)25;2*1-2(3)4;2*2-1-3;;;;;;/h2*3-10,24-25H,11-12H2,1-2H3;2*1H3,(H,3,4);;;;;;3*1H2/q;;;;2*-1;+2;2*+3;;;/p-6/b2*22-9+,23-10+;;;;;;;;;;
InChIKeyILRAGCKSMSEMPF-LGIQAFBLSA-H
MW1397.45 g/mol
LogP4.19
Rot. Bonds12

About bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate

bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate (PubChem CID 139205097) has the molecular formula C44H48Br4Co3N6O11S2 and a molecular weight of 1397.45 g/mol. Its IUPAC name is bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate.

Molecular Properties

Compound Namebis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate
PubChem CID139205097
Molecular FormulaC44H48Br4Co3N6O11S2
Molecular Weight1397.45 g/mol
Exact Mass1392.76
IUPAC Namebis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)(C/N=C/c1cc(Br)ccc1[O-])C/N=C/c1cc(Br)ccc1[O-].CC(C)(C/N=C/c1cc(Br)ccc1[O-])C/N=C/c1cc(Br)ccc1[O-].O.O.O.[Co+2].[Co+3].[Co+3].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C19H20Br2N2O2.2C2H4O2.2CNS.3Co.3H2O/c2*1-19(2,11-22-9-13-7-15(20)3-5-17(13)24)12-23-10-14-8-16(21)4-6-18(14)25;2*1-2(3)4;2*2-1-3;;;;;;/h2*3-10,24-25H,11-12H2,1-2H3;2*1H3,(H,3,4);;;;;;3*1H2/q;;;;2*-1;+2;2*+3;;;/p-6/b2*22-9+,23-10+;;;;;;;;;;
InChIKeyILRAGCKSMSEMPF-LGIQAFBLSA-H
XLogP4.19
TPSA361.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.45
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
CID 56849889
copper;2-[[2,2-dimethyl-3-[(5-methyl-2-oxidophenyl)methylideneamino]propyl]iminomethyl]-4-methylphenolate;hydrate
CID 139084711
2,4-dibromo-6-[[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 139083032
2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
CID 139127946
sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
CID 139171905
bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
CID 139069295
bis(acetonitrile);bis(2-[[2-methyl-2-[(2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate);oxygen(2-);rhenium;diisothiocyanate
CID 139160511
4-bromo-2-(quinolin-8-yliminomethyl)phenolate;4-chloro-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;isothiocyanate
CID 139178147
dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)
CID 139157651
dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
CID 139174487
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate?
The IUPAC name of bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate (CID 139205097) is bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate.
What is the SMILES notation for bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate?
The canonical SMILES for bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate is CC(=O)[O-].CC(=O)[O-].CC(C)(C/N=C/c1cc(Br)ccc1[O-])C/N=C/c1cc(Br)ccc1[O-].CC(C)(C/N=C/c1cc(Br)ccc1[O-])C/N=C/c1cc(Br)ccc1[O-].O.O.O.[Co+2].[Co+3].[Co+3].[N-]=C=S.[N-]=C=S.
What is the InChIKey of bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate?
The InChIKey is ILRAGCKSMSEMPF-LGIQAFBLSA-H. The full InChI is InChI=1S/2C19H20Br2N2O2.2C2H4O2.2CNS.3Co.3H2O/c2*1-19(2,11-22-9-13-7-15(20)3-5-17(13)24)12-23-10-14-8-16(21)4-6-18(14)25;2*1-2(3)4;2*2-1-3;;;;;;/h2*3-10,24-25H,11-12H2,1-2H3;2*1H3,(H,3,4);;;;;;3*1H2/q;;;;2*-1;+2;2*+3;;;/p-6/b2*22-9+,23-10+;;;;;;;;;;.
What are the key properties of bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate?
bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate has a molecular weight of 1397.45 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate is sourced from PubChem (CID 139205097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).