3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid

C87H76F3Ir2N6O7S-2 — CID 157345933

About 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid

3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid (PubChem CID 157345933) has the molecular formula C87H76F3Ir2N6O7S-2 and a molecular weight of 1797.13 g/mol. Its IUPAC name is 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid
• PubChem CID: 157345933
• Molecular Formula: C87H76F3Ir2N6O7S-2
• Molecular Weight: 1797.13 g/mol
• Exact Mass: 1797.51
• IUPAC Name: 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid
• SMILES: CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])C(C)c1ccnc(-c2cccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])C(C)c1ccncc1.[Ir+3].[Ir].[c-]1ccc2c(c1)oc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H17NO.C12H7O.4C11H8N.C8H11N.CHF3O3S.2CH4O.2Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2)8-3-5-9-6-4-8;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;1-3,5-8H;4*1-6,8-9H;3-7H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3/i1D3;;;;;;1D3
• InChIKey: CWLATSNKLVUTPW-ZPWMATOISA-N
• XLogP: 21.16
• TPSA: 198.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.13
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid?

The IUPAC name of 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid (CID 157345933) is 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid.

What is the SMILES notation for 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid?

The canonical SMILES for 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])C(C)c1ccnc(-c2cccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])C(C)c1ccncc1.[Ir+3].[Ir].[c-]1ccc2c(c1)oc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid?

The InChIKey is CWLATSNKLVUTPW-ZPWMATOISA-N. The full InChI is InChI=1S/C20H17NO.C12H7O.4C11H8N.C8H11N.CHF3O3S.2CH4O.2Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7(2)8-3-5-9-6-4-8;2-1(3,4)8(5,6)7;2*1-2;;/h3-13H,1-2H3;1-3,5-8H;4*1-6,8-9H;3-7H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;;;+3/i1D3;;;;;;1D3;;;;;.

What are the key properties of 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid?

3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid has a molecular weight of 1797.13 g/mol, XLogP of 21.16, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-dibenzofuran-3-ide;2-dibenzofuran-4-yl-4-(1,1,1-trideuteriopropan-2-yl)pyridine;iridium;iridium(3+);methanol;tetrakis(2-phenylpyridine);4-(1,1,1-trideuteriopropan-2-yl)pyridine;trifluoromethanesulfonic acid is sourced from PubChem (CID 157345933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).