8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

C33H30FIrN3OSi-2 — CID 164712500

About 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane

8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (PubChem CID 164712500) has the molecular formula C33H30FIrN3OSi-2 and a molecular weight of 724.93 g/mol. Its IUPAC name is 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

Molecular Properties

• Compound Name: 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• PubChem CID: 164712500
• Molecular Formula: C33H30FIrN3OSi-2
• Molecular Weight: 724.93 g/mol
• Exact Mass: 725.18
• IUPAC Name: 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
• SMILES: C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ncc(F)cc23)c1.[Ir]
• InChI: InChI=1S/C19H14FN2O.C14H16NSi.Ir/c1-11(2)12-6-7-21-17(8-12)15-5-3-4-14-16-9-13(20)10-22-19(16)23-18(14)15;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-4,6-11H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i11D
• InChIKey: HJXQJTQZPMEXOQ-IPPMSNHBSA-N
• XLogP: 8.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The IUPAC name of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane (CID 164712500) is 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane.

What is the SMILES notation for 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The canonical SMILES for 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is C[Si](C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2ncc(F)cc23)c1.[Ir].

What is the InChIKey of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

The InChIKey is HJXQJTQZPMEXOQ-IPPMSNHBSA-N. The full InChI is InChI=1S/C19H14FN2O.C14H16NSi.Ir/c1-11(2)12-6-7-21-17(8-12)15-5-3-4-14-16-9-13(20)10-22-19(16)23-18(14)15;1-16(2,3)13-9-10-14(15-11-13)12-7-5-4-6-8-12;/h3-4,6-11H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i11D;;.

What are the key properties of 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane?

8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane has a molecular weight of 724.93 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-3-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane is sourced from PubChem (CID 164712500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).