4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium

C38H29FIrN2OS-2 — CID 169301369

About 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium (PubChem CID 169301369) has the molecular formula C38H29FIrN2OS-2 and a molecular weight of 777.98 g/mol. Its IUPAC name is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium.

Molecular Properties

• Compound Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium
• PubChem CID: 169301369
• Molecular Formula: C38H29FIrN2OS-2
• Molecular Weight: 777.98 g/mol
• Exact Mass: 778.19
• IUPAC Name: 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium
• SMILES: Fc1c[c-]c2c(c1)sc1cccnc12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir]
• InChI: InChI=1S/C27H24NO.C11H5FNS.Ir/c1-17-16-28-24(14-19(17)15-27(2,3)4)23-11-7-10-21-22-13-12-18-8-5-6-9-20(18)25(22)29-26(21)23;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-10,12-14,16H,15H2,1-4H3;1-3,5-6H;/q2*-1;/i1D3,15D2
• InChIKey: CFLPGQHMGWOQBJ-BKZADQPCSA-N
• XLogP: 10.88
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.98
LogP ≤ 5	10.88
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 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium?

The IUPAC name of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium (CID 169301369) is 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium.

What is the SMILES notation for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium?

The canonical SMILES for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium is Fc1c[c-]c2c(c1)sc1cccnc12.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1C([2H])([2H])C(C)(C)C.[Ir].

What is the InChIKey of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium?

The InChIKey is CFLPGQHMGWOQBJ-BKZADQPCSA-N. The full InChI is InChI=1S/C27H24NO.C11H5FNS.Ir/c1-17-16-28-24(14-19(17)15-27(2,3)4)23-11-7-10-21-22-13-12-18-8-5-6-9-20(18)25(22)29-26(21)23;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h5-10,12-14,16H,15H2,1-4H3;1-3,5-6H;/q2*-1;/i1D3,15D2;;.

What are the key properties of 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium?

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium has a molecular weight of 777.98 g/mol, XLogP of 10.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;7-fluoro-9H-[1]benzothiolo[3,2-b]pyridin-9-ide;iridium is sourced from PubChem (CID 169301369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).