5L1

C₂₉H₂₄F₂N₇Pt- — CID 164946671

About 5L1

5L1 (PubChem CID 164946671) has the molecular formula C₂₉H₂₄F₂N₇Pt- and a molecular weight of 703.63 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)pyridine;2-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)pyridine;platinum.

Molecular Properties

• Compound Name: 5L1
• PubChem CID: 164946671
• Molecular Formula: C₂₉H₂₄F₂N₇Pt-
• Molecular Weight: 703.63 g/mol
• Exact Mass: 703.17
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)pyridine;2-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)pyridine;platinum
• SMILES: C[n+]1[c-]n(-c2ccccn2)cc1.Cn1[c-][n+](-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Pt]
• InChI: InChI=1S/C11H6F2N.2C9H9N3.Pt/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-11-6-7-12(8-11)9-4-2-3-5-10-9;/h1-4,6-7H;2*2-7H,1H3;/q-1
• InChIKey: SHTZAHBXXPFEGI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 56.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5L1?

The IUPAC name of 5L1 (CID 164946671) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)pyridine;2-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)pyridine;platinum.

What is the SMILES notation for 5L1?

The canonical SMILES for 5L1 is C[n+]1[c-]n(-c2ccccn2)cc1.Cn1[c-][n+](-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Pt].

What is the InChIKey of 5L1?

The InChIKey is SHTZAHBXXPFEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.2C9H9N3.Pt/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-11-6-7-12(8-11)9-4-2-3-5-10-9;/h1-4,6-7H;2*2-7H,1H3;/q-1;;;.

What are the key properties of 5L1?

5L1 has a molecular weight of 703.63 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5L1 is sourced from PubChem (CID 164946671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164946671 — identifiers, structure, computed properties (public domain)

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