tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)

C51H62N16NiO10 — CID 139145954

About tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)

tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+) (PubChem CID 139145954) has the molecular formula C51H62N16NiO10 and a molecular weight of 1117.85 g/mol. Its IUPAC name is tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+).

Molecular Properties

• Compound Name: tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)
• PubChem CID: 139145954
• Molecular Formula: C51H62N16NiO10
• Molecular Weight: 1117.85 g/mol
• Exact Mass: 1116.42
• IUPAC Name: tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)
• SMILES: CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1.[Ni+2]
• InChI: InChI=1S/3C10H10N4.C9H6O6.4C3H7NO.Ni/c3*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;4*1-4(2)3-5;/h3*1-6H,(H2,11,13)(H2,12,14);1-3H,(H,10,11)(H,12,13)(H,14,15);4*3H,1-2H3;/q;;;;;;;;+2/p-2
• InChIKey: DJISHDUKXHGQBJ-UHFFFAOYSA-L
• XLogP: 0.85
• TPSA: 432.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.85
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)?

The IUPAC name of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+) (CID 139145954) is tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+).

What is the SMILES notation for tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)?

The canonical SMILES for tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+) is CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.Nc1ccnc(-c2cc(N)ccn2)c1.O=C([O-])c1cc(C(=O)[O-])cc(C(=O)O)c1.[Ni+2].

What is the InChIKey of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)?

The InChIKey is DJISHDUKXHGQBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/3C10H10N4.C9H6O6.4C3H7NO.Ni/c3*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;4*1-4(2)3-5;/h3*1-6H,(H2,11,13)(H2,12,14);1-3H,(H,10,11)(H,12,13)(H,14,15);4*3H,1-2H3;/q;;;;;;;;+2/p-2.

What are the key properties of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+)?

tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+) has a molecular weight of 1117.85 g/mol, XLogP of 0.85, 10 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);5-carboxybenzene-1,3-dicarboxylate;tetrakis(N,N-dimethylformamide);nickel(2+) is sourced from PubChem (CID 139145954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).