dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate

C68H56Cu2N12O16S4 — CID 139056033

IUPACdicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate
SMILESO.O.O.O.O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4C7H5NO3S.2Cu.4H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;/h4*1-8H;4*1-4H,(H,8,9);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4
InChIKeyXKSOWQNDVNKWIW-UHFFFAOYSA-J
MW1552.62 g/mol
LogP6.07
Rot. Bonds4

About dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate

dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate (PubChem CID 139056033) has the molecular formula C68H56Cu2N12O16S4 and a molecular weight of 1552.62 g/mol. Its IUPAC name is dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate.

Molecular Properties

Compound Namedicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate
PubChem CID139056033
Molecular FormulaC68H56Cu2N12O16S4
Molecular Weight1552.62 g/mol
Exact Mass1550.14
IUPAC Namedicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate
SMILESO.O.O.O.O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4C7H5NO3S.2Cu.4H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;/h4*1-8H;4*1-4H,(H,8,9);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4
InChIKeyXKSOWQNDVNKWIW-UHFFFAOYSA-J
XLogP6.07
TPSA498.86 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001552.62
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate?
The IUPAC name of dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate (CID 139056033) is dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate.
What is the SMILES notation for dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate?
The canonical SMILES for dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate is O.O.O.O.O=C1[N-]S(=O)(=O)c2ccccc21.O=C1[N-]S(=O)(=O)c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.O=S1(=O)N=C([O-])c2ccccc21.[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate?
The InChIKey is XKSOWQNDVNKWIW-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H8N2.4C7H5NO3S.2Cu.4H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;/h4*1-8H;4*1-4H,(H,8,9);;;4*1H2/q;;;;;;;;2*+2;;;;/p-4.
What are the key properties of dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate?
dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate has a molecular weight of 1552.62 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1,1-dioxo-1,2-benzothiazol-2-id-3-one);bis(1,1-dioxo-1,2-benzothiazol-3-olate);tetrakis(2-pyridin-2-ylpyridine);tetrahydrate is sourced from PubChem (CID 139056033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).