1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium

C33H31FIrN2-2 — CID 169301258

About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium (PubChem CID 169301258) has the molecular formula C33H31FIrN2-2 and a molecular weight of 672.88 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
• PubChem CID: 169301258
• Molecular Formula: C33H31FIrN2-2
• Molecular Weight: 672.88 g/mol
• Exact Mass: 673.25
• IUPAC Name: 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
• SMILES: Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C20H20N.C13H11FN.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h5-10,12-13H,1-4H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3
• InChIKey: DBZWLAIQPZKHLY-RUHQGNAASA-N
• XLogP: 8.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.88
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium (CID 169301258) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium.

What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?

The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium is Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?

The InChIKey is DBZWLAIQPZKHLY-RUHQGNAASA-N. The full InChI is InChI=1S/C20H20N.C13H11FN.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h5-10,12-13H,1-4H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?

1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium has a molecular weight of 672.88 g/mol, XLogP of 8.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 169301258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).