bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate

C53H54BF15Ir2N7O7S-3 — CID 160757803

About bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 160757803) has the molecular formula C53H54BF15Ir2N7O7S-3 and a molecular weight of 1613.34 g/mol. Its IUPAC name is bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
• PubChem CID: 160757803
• Molecular Formula: C53H54BF15Ir2N7O7S-3
• Molecular Weight: 1613.34 g/mol
• Exact Mass: 1614.29
• IUPAC Name: bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate
• SMILES: CC(C)O.CC(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Cc1ccnc(-c2ccc(C(F)(F)F)nc2C)c1.Cc1nc(C(F)(F)F)ccc1B(O)O.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C13H11F3N2.2C13H10F3N2.C7H7BF3NO2.2C3H8O.CHF3O3S.2Ir/c3*1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;1-4-5(8(13)14)2-3-6(12-4)7(9,10)11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-7H,1-2H3;2*4-7H,1-2H3;2-3,13-14H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;/p-1
• InChIKey: HYIJMDQGUQZROL-UHFFFAOYSA-M
• XLogP: 11.85
• TPSA: 228.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.34
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?

The IUPAC name of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate (CID 160757803) is bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate.

What is the SMILES notation for bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?

The canonical SMILES for bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.Cc1ccnc(-c2ccc(C(F)(F)F)nc2C)c1.Cc1nc(C(F)(F)F)ccc1B(O)O.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].

What is the InChIKey of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?

The InChIKey is HYIJMDQGUQZROL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11F3N2.2C13H10F3N2.C7H7BF3NO2.2C3H8O.CHF3O3S.2Ir/c3*1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;1-4-5(8(13)14)2-3-6(12-4)7(9,10)11;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h3-7H,1-2H3;2*4-7H,1-2H3;2-3,13-14H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;;/p-1.

What are the key properties of bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate?

bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1613.34 g/mol, XLogP of 11.85, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)pyridine;bis(2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide);[2-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid;bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 160757803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).