bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

C56H46N8NiO6 — CID 139129519

About bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (PubChem CID 139129519) has the molecular formula C56H46N8NiO6 and a molecular weight of 985.73 g/mol. Its IUPAC name is bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).

Molecular Properties

• Compound Name: bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
• PubChem CID: 139129519
• Molecular Formula: C56H46N8NiO6
• Molecular Weight: 985.73 g/mol
• Exact Mass: 984.29
• IUPAC Name: bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
• SMILES: COc1cncc(C#Cc2cc(C)nc(N)n2)c1.COc1cncc(C#Cc2cc(C)nc(N)n2)c1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2]
• InChI: InChI=1S/2C15H12O2.2C13H12N4O.Ni/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-9-5-11(17-13(14)16-9)4-3-10-6-12(18-2)8-15-7-10;/h2*1-11,16H;2*5-8H,1-2H3,(H2,14,16,17);/q;;;;+2/p-2/b2*14-11-
• InChIKey: UXRCBTROEYXDNY-BGFMMZJESA-L
• XLogP: 6.88
• TPSA: 228.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

The IUPAC name of bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (CID 139129519) is bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).

What is the SMILES notation for bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

The canonical SMILES for bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is COc1cncc(C#Cc2cc(C)nc(N)n2)c1.COc1cncc(C#Cc2cc(C)nc(N)n2)c1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].

What is the InChIKey of bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

The InChIKey is UXRCBTROEYXDNY-BGFMMZJESA-L. The full InChI is InChI=1S/2C15H12O2.2C13H12N4O.Ni/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-9-5-11(17-13(14)16-9)4-3-10-6-12(18-2)8-15-7-10;/h2*1-11,16H;2*5-8H,1-2H3,(H2,14,16,17);/q;;;;+2/p-2/b2*14-11-;;;.

What are the key properties of bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?

bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) has a molecular weight of 985.73 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2-(5-methoxy-3-pyridinyl)ethynyl]-6-methylpyrimidin-2-amine);nickel(2+);bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is sourced from PubChem (CID 139129519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).