iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate

C33H27F3IrN2O3S-2 — CID 59800869

About iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate

iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate (PubChem CID 59800869) has the molecular formula C33H27F3IrN2O3S-2 and a molecular weight of 780.87 g/mol. Its IUPAC name is iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
• PubChem CID: 59800869
• Molecular Formula: C33H27F3IrN2O3S-2
• Molecular Weight: 780.87 g/mol
• Exact Mass: 781.13
• IUPAC Name: iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate
• SMILES: CC(C)Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.[Ir]
• InChI: InChI=1S/C21H20N.C12H7F3NO3S.Ir/c1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h3-9,11-12,14-16H,13H2,1-2H3;1-3,5-8H;/q2*-1
• InChIKey: BHPALWSREBBMFT-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 69.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.87
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?

The IUPAC name of iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate (CID 59800869) is iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate.

What is the SMILES notation for iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?

The canonical SMILES for iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate is CC(C)Cc1cccc(-c2cc[c-]c(-c3ccccn3)c2)c1.O=S(=O)(Oc1cc[c-]c(-c2ccccn2)c1)C(F)(F)F.[Ir].

What is the InChIKey of iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?

The InChIKey is BHPALWSREBBMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C12H7F3NO3S.Ir/c1-16(2)13-17-7-5-8-18(14-17)19-9-6-10-20(15-19)21-11-3-4-12-22-21;13-12(14,15)20(17,18)19-10-5-3-4-9(8-10)11-6-1-2-7-16-11;/h3-9,11-12,14-16H,13H2,1-2H3;1-3,5-8H;/q2*-1;.

What are the key properties of iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate?

iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate has a molecular weight of 780.87 g/mol, XLogP of 8.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-[3-(2-methylpropyl)phenyl]benzene-6-id-1-yl]pyridine;(3-pyridin-2-ylbenzene-4-id-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59800869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).