tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)

C50H52N14NiO6 — CID 139145953

About tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)

tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+) (PubChem CID 139145953) has the molecular formula C50H52N14NiO6 and a molecular weight of 1003.75 g/mol. Its IUPAC name is tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+).

Molecular Properties

• Compound Name: tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)
• PubChem CID: 139145953
• Molecular Formula: C50H52N14NiO6
• Molecular Weight: 1003.75 g/mol
• Exact Mass: 1002.35
• IUPAC Name: tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)
• SMILES: 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-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Ni+2]
• InChI: InChI=1S/C14H10O4.3C10H10N4.2C3H7NO.Ni/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;3*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;2*1-4(2)3-5;/h1-8H,(H,15,16)(H,17,18);3*1-6H,(H2,11,13)(H2,12,14);2*3H,1-2H3;/q;;;;;;+2/p-2
• InChIKey: WHCBZBRWWWVQQJ-UHFFFAOYSA-L
• XLogP: 3.41
• TPSA: 354.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.75
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)?

The IUPAC name of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+) (CID 139145953) is tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+).

What is the SMILES notation for tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)?

The canonical SMILES for tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+) is 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-])c1ccc(-c2ccc(C(=O)[O-])cc2)cc1.[Ni+2].

What is the InChIKey of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)?

The InChIKey is WHCBZBRWWWVQQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O4.3C10H10N4.2C3H7NO.Ni/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;3*11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10;2*1-4(2)3-5;/h1-8H,(H,15,16)(H,17,18);3*1-6H,(H2,11,13)(H2,12,14);2*3H,1-2H3;/q;;;;;;+2/p-2.

What are the key properties of tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+)?

tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+) has a molecular weight of 1003.75 g/mol, XLogP of 3.41, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(4-amino-2-pyridinyl)pyridin-4-amine);4-(4-carboxylatophenyl)benzoate;bis(N,N-dimethylformamide);nickel(2+) is sourced from PubChem (CID 139145953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).