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

C54H72F12N6P2Ru — CID 12971076

IUPACtris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate
SMILESCC(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]
InChIInChI=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
InChIKeyFTRGLDHRYZPEQS-UHFFFAOYSA-N
MW1196.21 g/mol
LogP20.98
Rot. Bonds3

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 Nametris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate
PubChem CID12971076
Molecular FormulaC54H72F12N6P2Ru
Molecular Weight1196.21 g/mol
Exact Mass1196.41
IUPAC Nametris(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);ruthenium(2+);dihexafluorophosphate
SMILESCC(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]
InChIInChI=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
InChIKeyFTRGLDHRYZPEQS-UHFFFAOYSA-N
XLogP20.98
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.21
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).