3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C24H22F3N5OPt — CID 168793700

About 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 168793700) has the molecular formula C24H22F3N5OPt and a molecular weight of 648.55 g/mol. Its IUPAC name is 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 168793700
• Molecular Formula: C24H22F3N5OPt
• Molecular Weight: 648.55 g/mol
• Exact Mass: 648.14
• IUPAC Name: 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: COc1ccc(-c2[c-]cc(C(C)(C)C)cc2)nn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Pt+2]
• InChI: InChI=1S/C15H17N2O.C9H5F3N3.Pt/c1-15(2,3)12-7-5-11(6-8-12)13-9-10-14(18-4)17-16-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h5,7-10H,1-4H3;1-5H;/q2*-1;+2
• InChIKey: HGJKSDYKMKIPIK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 74.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 168793700) is 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is COc1ccc(-c2[c-]cc(C(C)(C)C)cc2)nn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Pt+2].

What is the InChIKey of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is HGJKSDYKMKIPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O.C9H5F3N3.Pt/c1-15(2,3)12-7-5-11(6-8-12)13-9-10-14(18-4)17-16-13;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h5,7-10H,1-4H3;1-5H;/q2*-1;+2.

What are the key properties of 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 648.55 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylbenzene-6-id-1-yl)-6-methoxypyridazine;platinum(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 168793700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).