bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate

C44H42N6NiO14 — CID 139070565

About bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate

bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate (PubChem CID 139070565) has the molecular formula C44H42N6NiO14 and a molecular weight of 937.54 g/mol. Its IUPAC name is bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate.

Molecular Properties

• Compound Name: bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate
• PubChem CID: 139070565
• Molecular Formula: C44H42N6NiO14
• Molecular Weight: 937.54 g/mol
• Exact Mass: 936.21
• IUPAC Name: bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate
• SMILES: O.O.O.O.O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/3C12H8N2.2C4H6O5.Ni.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*5-2(4(8)9)1-3(6)7;;;;;/h3*1-8H;2*2,5H,1H2,(H,6,7)(H,8,9);;4*1H2/q;;;;;+2;;;;/p-2/t;;;2*2-;;;;;/m...11...../s1
• InChIKey: VXSWZJUGHIESKO-KHSUTFDOSA-L
• XLogP: 0.19
• TPSA: 398.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.54
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate?

The IUPAC name of bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate (CID 139070565) is bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate.

What is the SMILES notation for bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate?

The canonical SMILES for bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate is O.O.O.O.O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate?

The InChIKey is VXSWZJUGHIESKO-KHSUTFDOSA-L. The full InChI is InChI=1S/3C12H8N2.2C4H6O5.Ni.4H2O/c3*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*5-2(4(8)9)1-3(6)7;;;;;/h3*1-8H;2*2,5H,1H2,(H,6,7)(H,8,9);;4*1H2/q;;;;;+2;;;;/p-2/t;;;2*2-;;;;;/m...11...../s1.

What are the key properties of bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate?

bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate has a molecular weight of 937.54 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-2,4-dihydroxy-4-oxobutanoate);nickel(2+);tris(1,10-phenanthroline);tetrahydrate is sourced from PubChem (CID 139070565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).