tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate

C54H72F12N6P2Ru — CID 12971076

About tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate

tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 12971076) has the molecular formula C54H72F12N6P2Ru and a molecular weight of 1196.21 g/mol. Its IUPAC name is tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 12971076
• Molecular Formula: C54H72F12N6P2Ru
• Molecular Weight: 1196.21 g/mol
• Exact Mass: 1196.41
• IUPAC Name: tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2]
• InChI: InChI=1S/3C18H24N2.2F6P.Ru/c3*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-7(2,3,4,5)6;/h3*7-12H,1-6H3;;;/q;;;2*-1;+2
• InChIKey: FTRGLDHRYZPEQS-UHFFFAOYSA-N
• XLogP: 20.98
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.21
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate?

The IUPAC name of tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate (CID 12971076) is tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate.

What is the SMILES notation for tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate?

The canonical SMILES for tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].

What is the InChIKey of tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate?

The InChIKey is FTRGLDHRYZPEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H24N2.2F6P.Ru/c3*1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-7(2,3,4,5)6;/h3*7-12H,1-6H3;;;/q;;;2*-1;+2.

What are the key properties of tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate?

tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 1196.21 g/mol, XLogP of 20.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 12971076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).