iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline

C39H26F3IrN6 — CID 147925809

About iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline

iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline (PubChem CID 147925809) has the molecular formula C39H26F3IrN6 and a molecular weight of 827.89 g/mol. Its IUPAC name is iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline.

Molecular Properties

• Compound Name: iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline
• PubChem CID: 147925809
• Molecular Formula: C39H26F3IrN6
• Molecular Weight: 827.89 g/mol
• Exact Mass: 828.18
• IUPAC Name: iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline
• SMILES: Cc1cc(-c2nc(-c3[c-]cccc3)cc3ccccc23)[n-]n1.Cn1nc(-c2nc(-c3[c-]cccc3)cc3ccccc23)cc1C(F)(F)F.[Ir+3]
• InChI: InChI=1S/C20H13F3N3.C19H13N3.Ir/c1-26-18(20(21,22)23)12-17(25-26)19-15-10-6-5-9-14(15)11-16(24-19)13-7-3-2-4-8-13;1-13-11-18(22-21-13)19-16-10-6-5-9-15(16)12-17(20-19)14-7-3-2-4-8-14;/h2-7,9-12H,1H3;2-7,9-12H,1H3;/q-1;-2;+3
• InChIKey: OYEGHEZZESMFLT-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 70.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.89
LogP ≤ 5	9.15
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 iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline?

The IUPAC name of iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline (CID 147925809) is iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline.

What is the SMILES notation for iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline?

The canonical SMILES for iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline is Cc1cc(-c2nc(-c3[c-]cccc3)cc3ccccc23)[n-]n1.Cn1nc(-c2nc(-c3[c-]cccc3)cc3ccccc23)cc1C(F)(F)F.[Ir+3].

What is the InChIKey of iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline?

The InChIKey is OYEGHEZZESMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N3.C19H13N3.Ir/c1-26-18(20(21,22)23)12-17(25-26)19-15-10-6-5-9-14(15)11-16(24-19)13-7-3-2-4-8-13;1-13-11-18(22-21-13)19-16-10-6-5-9-15(16)12-17(20-19)14-7-3-2-4-8-14;/h2-7,9-12H,1H3;2-7,9-12H,1H3;/q-1;-2;+3.

What are the key properties of iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline?

iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline has a molecular weight of 827.89 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);1-(5-methylpyrazol-2-id-3-yl)-3-phenylisoquinoline;1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-phenylisoquinoline is sourced from PubChem (CID 147925809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).