bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate

C59H63B2F3Ir2N4O9S-4 — CID 159706137

About bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate

bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate (PubChem CID 159706137) has the molecular formula C59H63B2F3Ir2N4O9S-4 and a molecular weight of 1467.29 g/mol. Its IUPAC name is bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate
• PubChem CID: 159706137
• Molecular Formula: C59H63B2F3Ir2N4O9S-4
• Molecular Weight: 1467.29 g/mol
• Exact Mass: 1468.37
• IUPAC Name: bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate
• SMILES: CC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;2*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;;/h5-12H,1-4H3;5-8,10-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
• InChIKey: DPAGSMPINPTILE-UHFFFAOYSA-M
• XLogP: 10.26
• TPSA: 186.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.29
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate?

The IUPAC name of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate (CID 159706137) is bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate.

What is the SMILES notation for bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate?

The canonical SMILES for bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate is CC1(C)OB(c2ccnc(-c3[c-]cccc3)c2)OC1(C)C.CC1(C)OB(c2ccnc(-c3ccccc3)c2)OC1(C)C.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate?

The InChIKey is DPAGSMPINPTILE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20BNO2.C17H19BNO2.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-16(2)17(3,4)21-18(20-16)14-10-11-19-15(12-14)13-8-6-5-7-9-13;2*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;;/h5-12H,1-4H3;5-8,10-12H,1-4H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.

What are the key properties of bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate?

bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate has a molecular weight of 1467.29 g/mol, XLogP of 10.26, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);methanol;bis(2-phenylpyridine);2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;trifluoromethanesulfonate is sourced from PubChem (CID 159706137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).