2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate

C46H56F3Ir2N6O5S-3 — CID 157279509

About 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate

2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 157279509) has the molecular formula C46H56F3Ir2N6O5S-3 and a molecular weight of 1246.49 g/mol. Its IUPAC name is 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate
• PubChem CID: 157279509
• Molecular Formula: C46H56F3Ir2N6O5S-3
• Molecular Weight: 1246.49 g/mol
• Exact Mass: 1247.33
• IUPAC Name: 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate
• SMILES: CC(C)O.CC(C)O.Cc1ccnc(-c2[c-]cc(C)nc2C)c1.Cc1ccnc(-c2[c-]cc(C)nc2C)c1.Cc1ccnc(-c2ccc(C)nc2C)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C13H14N2.2C13H13N2.2C3H8O.CHF3O3S.2Ir/c3*1-9-6-7-14-13(8-9)12-5-4-10(2)15-11(12)3;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h4-8H,1-3H3;2*4,6-8H,1-3H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
• InChIKey: BTUMYHXKPDHKCL-UHFFFAOYSA-M
• XLogP: 9.63
• TPSA: 175.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.49
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate?

The IUPAC name of 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate (CID 157279509) is 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate.

What is the SMILES notation for 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate?

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

What is the InChIKey of 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate?

The InChIKey is BTUMYHXKPDHKCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2.2C13H13N2.2C3H8O.CHF3O3S.2Ir/c3*1-9-6-7-14-13(8-9)12-5-4-10(2)15-11(12)3;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h4-8H,1-3H3;2*4,6-8H,1-3H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1.

What are the key properties of 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate?

2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1246.49 g/mol, XLogP of 9.63, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dimethyl-3-(4-methyl-2-pyridinyl)pyridine;bis(2,6-dimethyl-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);bis(iridium);bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 157279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).