2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate

C26H18N6Ni2O10S — CID 139076508

IUPAC2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate
SMILESO.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].[Ni+2].c1cc(-c2nnc(-c3ccncc3)s2)ccn1
InChIInChI=1S/C12H8N4S.2C7H5NO4.2Ni.2H2O/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;;2*1H2/q;;;2*+2;;/p-4
InChIKeyDYKAQWVUBHJNLM-UHFFFAOYSA-J
MW723.92 g/mol
LogP-3.38
Rot. Bonds6

About 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate

2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate (PubChem CID 139076508) has the molecular formula C26H18N6Ni2O10S and a molecular weight of 723.92 g/mol. Its IUPAC name is 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate.

Molecular Properties

Compound Name2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate
PubChem CID139076508
Molecular FormulaC26H18N6Ni2O10S
Molecular Weight723.92 g/mol
Exact Mass721.95
IUPAC Name2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate
SMILESO.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].[Ni+2].c1cc(-c2nnc(-c3ccncc3)s2)ccn1
InChIInChI=1S/C12H8N4S.2C7H5NO4.2Ni.2H2O/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;;2*1H2/q;;;2*+2;;/p-4
InChIKeyDYKAQWVUBHJNLM-UHFFFAOYSA-J
XLogP-3.38
TPSA300.86 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 5-3.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate?
The IUPAC name of 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate (CID 139076508) is 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate.
What is the SMILES notation for 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate?
The canonical SMILES for 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate is O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Ni+2].[Ni+2].c1cc(-c2nnc(-c3ccncc3)s2)ccn1.
What is the InChIKey of 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate?
The InChIKey is DYKAQWVUBHJNLM-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H8N4S.2C7H5NO4.2Ni.2H2O/c1-5-13-6-2-9(1)11-15-16-12(17-11)10-3-7-14-8-4-10;2*9-6(10)4-2-1-3-5(8-4)7(11)12;;;;/h1-8H;2*1-3H,(H,9,10)(H,11,12);;;2*1H2/q;;;2*+2;;/p-4.
What are the key properties of 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate?
2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate has a molecular weight of 723.92 g/mol, XLogP of -3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dipyridin-4-yl-1,3,4-thiadiazole;bis(nickel(2+));bis(pyridine-2,6-dicarboxylate);dihydrate is sourced from PubChem (CID 139076508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).