iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate

C82H61F3Ir2N5O7S-2 — CID 159719721

About iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate

iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 159719721) has the molecular formula C82H61F3Ir2N5O7S-2 and a molecular weight of 1701.91 g/mol. Its IUPAC name is iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
• PubChem CID: 159719721
• Molecular Formula: C82H61F3Ir2N5O7S-2
• Molecular Weight: 1701.91 g/mol
• Exact Mass: 1702.35
• IUPAC Name: iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate
• SMILES: CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2oc2c(-c4ccccn4)cccc23)cc1
• InChI: InChI=1S/C23H15NO.C23H14NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-15H;1-12,14-15H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p-1
• InChIKey: NIURCDXBFGVQNR-UHFFFAOYSA-M
• XLogP: 19.34
• TPSA: 188.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.91
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	2
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 iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?

The IUPAC name of iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate (CID 159719721) is iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate.

What is the SMILES notation for iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?

The canonical SMILES for iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate is CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir+3].[Ir].[c-]1ccc2c(oc3c(-c4ccccc4)cccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cccc3c2oc2c(-c4ccccn4)cccc23)cc1.

What is the InChIKey of iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?

The InChIKey is NIURCDXBFGVQNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15NO.C23H14NO.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-8-16(9-3-1)17-10-6-11-18-19-12-7-13-20(23(19)25-22(17)18)21-14-4-5-15-24-21;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h1-15H;1-12,14-15H;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p-1.

What are the key properties of iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate?

iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1701.91 g/mol, XLogP of 19.34, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;iridium(3+);methanol;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(6-phenyldibenzofuran-4-yl)pyridine;tris(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 159719721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).