bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate

C57H59B2F3Ir2N4O9S-4 — CID 158469151

About bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate

bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate (PubChem CID 158469151) has the molecular formula C57H59B2F3Ir2N4O9S-4 and a molecular weight of 1439.24 g/mol. Its IUPAC name is bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate.

Molecular Properties

• Compound Name: bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate
• PubChem CID: 158469151
• Molecular Formula: C57H59B2F3Ir2N4O9S-4
• Molecular Weight: 1439.24 g/mol
• Exact Mass: 1440.34
• IUPAC Name: bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate
• SMILES: CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O.O.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2Ir.2H2O/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;/h5-12H,1-4H3;5-7,9-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);;;2*1H2/q;3*-1;;;;;/p-1
• InChIKey: HZFOGURQJCDFLY-UHFFFAOYSA-M
• XLogP: 9.39
• TPSA: 208.68 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.24
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate?

The IUPAC name of bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate (CID 158469151) is bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate.

What is the SMILES notation for bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate?

The canonical SMILES for bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate is CC1(C)OB(c2cc[c-]c(-c3ccccn3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3ccccn3)c2)OC1(C)C.O.O.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate?

The InChIKey is HZFOGURQJCDFLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2Ir.2H2O/c2*1-16(2)17(3,4)21-18(20-16)14-9-7-8-13(12-14)15-10-5-6-11-19-15;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;;;;/h5-12H,1-4H3;5-7,9-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);;;2*1H2/q;3*-1;;;;;/p-1.

What are the key properties of bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate?

bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate has a molecular weight of 1439.24 g/mol, XLogP of 9.39, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);bis(2-phenylpyridine);2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-6-id-1-yl]pyridine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;trifluoromethanesulfonate;dihydrate is sourced from PubChem (CID 158469151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).