dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate

C26H18Cu2N6O6S4 — CID 139176968

IUPACdicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate
SMILESO=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C12H10N2O3S.2CNS.2Cu/c2*15-18(16,17)12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10;2*2-1-3;;/h2*1-9H,(H,15,16,17);;;;/q;;2*-1;2*+2/p-2/b2*14-9+;;;;
InChIKeyULLWYNPBUORNNH-YLBLBHPFSA-L
MW765.83 g/mol
LogP4.78
Rot. Bonds6

About dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate

dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate (PubChem CID 139176968) has the molecular formula C26H18Cu2N6O6S4 and a molecular weight of 765.83 g/mol. Its IUPAC name is dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate.

Molecular Properties

Compound Namedicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate
PubChem CID139176968
Molecular FormulaC26H18Cu2N6O6S4
Molecular Weight765.83 g/mol
Exact Mass763.88
IUPAC Namedicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate
SMILESO=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S
InChIInChI=1S/2C12H10N2O3S.2CNS.2Cu/c2*15-18(16,17)12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10;2*2-1-3;;/h2*1-9H,(H,15,16,17);;;;/q;;2*-1;2*+2/p-2/b2*14-9+;;;;
InChIKeyULLWYNPBUORNNH-YLBLBHPFSA-L
XLogP4.78
TPSA209.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Dicopper;dioxidanium;bis(5-methyl-2-(pyridin-2-ylmethylideneamino)benzenesulfonate);bis(trifluoromethanesulfonate)
CID 168345758
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]zinc(II) dihydrate
CID 139075247
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]cadmium(II) dihydrate
CID 139075561
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato]-kappa^3^N,N',O;kappa^2^N,N'-copper(II)
CID 139077452
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-kappa^3^N,N',O]cobalt(II) dihydrate
CID 139077789
Bis(pyridine-kappaN){N^2^,N^2'^-[1,1'-(pyridine-2,6-diyl)diethylidyne]benzenesulfonohydrazonato-kappa^5^O,N,N',N'',O'}nickel(II)
CID 139078343
Bis[2-(2-pyridylmethyleneamino)benzenesulfonato-\ kappa^3^N,N',O]manganese(II) dihydrate
CID 168309719
Diaquabis{4-[(pyridin-2-yl)methylideneamino]benzenesulfonato-kappa^2^N,N'}nickel(II) tetrahydrate
CID 168310210
Copper;oxidanium;bis(4-(pyridin-2-ylmethylideneamino)benzenesulfonate);trihydrate
CID 168344249
Copper;bis(5-methyl-2-(pyridin-2-ylmethylideneamino)benzenesulfonate);hydrate
CID 168345757
Dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diazide
CID 168349170
Tris(2-pyridin-2-ylpyridine-3-sulfonate);ruthenium(3+)
CID 19105502

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate?
The IUPAC name of dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate (CID 139176968) is dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate.
What is the SMILES notation for dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate?
The canonical SMILES for dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate is O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.O=S(=O)([O-])c1ccccc1/N=C/c1ccccn1.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.
What is the InChIKey of dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate?
The InChIKey is ULLWYNPBUORNNH-YLBLBHPFSA-L. The full InChI is InChI=1S/2C12H10N2O3S.2CNS.2Cu/c2*15-18(16,17)12-7-2-1-6-11(12)14-9-10-5-3-4-8-13-10;2*2-1-3;;/h2*1-9H,(H,15,16,17);;;;/q;;2*-1;2*+2/p-2/b2*14-9+;;;;.
What are the key properties of dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate?
dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate has a molecular weight of 765.83 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-(pyridin-2-ylmethylideneamino)benzenesulfonate);diisothiocyanate is sourced from PubChem (CID 139176968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).