2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C42H23F6IrN3O-2 — CID 169052675

About 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 169052675) has the molecular formula C42H23F6IrN3O-2 and a molecular weight of 896.90 g/mol. Its IUPAC name is 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 169052675
• Molecular Formula: C42H23F6IrN3O-2
• Molecular Weight: 896.90 g/mol
• Exact Mass: 897.17
• IUPAC Name: 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1c(C#N)c([2H])c(C(F)(F)F)c(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)c1C(F)(F)F.[Ir]
• InChI: InChI=1S/C30H13F6N2O.C12H10N.Ir/c31-29(32,33)23-12-16(15-37)13-24(30(34,35)36)26(23)18-10-11-38-25(14-18)22-7-3-6-20-21-9-8-17-4-1-2-5-19(17)27(21)39-28(20)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-6,8-14H;2-5,7-9H,1H3;/q2*-1;/i12D,13D;1D3
• InChIKey: ORZHOAWYHQFXDT-NIHFQAPTSA-N
• XLogP: 12.03
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.90
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 169052675) is 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]c1c(C#N)c([2H])c(C(F)(F)F)c(-c2ccnc(-c3[c-]ccc4c3oc3c5ccccc5ccc43)c2)c1C(F)(F)F.[Ir].

What is the InChIKey of 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is ORZHOAWYHQFXDT-NIHFQAPTSA-N. The full InChI is InChI=1S/C30H13F6N2O.C12H10N.Ir/c31-29(32,33)23-12-16(15-37)13-24(30(34,35)36)26(23)18-10-11-38-25(14-18)22-7-3-6-20-21-9-8-17-4-1-2-5-19(17)27(21)39-28(20)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-6,8-14H;2-5,7-9H,1H3;/q2*-1;/i12D,13D;1D3;.

What are the key properties of 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 896.90 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dideuterio-4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]-3,5-bis(trifluoromethyl)benzonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169052675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).