bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid

C73H62F3Ir2N7O7S-4 — CID 158166841

About bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid

bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (PubChem CID 158166841) has the molecular formula C73H62F3Ir2N7O7S-4 and a molecular weight of 1622.84 g/mol. Its IUPAC name is bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• PubChem CID: 158166841
• Molecular Formula: C73H62F3Ir2N7O7S-4
• Molecular Weight: 1622.84 g/mol
• Exact Mass: 1623.37
• IUPAC Name: bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• SMILES: CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)cccc12.O=S(=O)(O)C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C17H12N2O.C17H11N2O.3C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h2-10H,1H3;2-5,7-10H,1H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1
• InChIKey: SNGMUICYCOYHGV-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.84
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?

The IUPAC name of bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (CID 158166841) is bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

What is the SMILES notation for bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?

The canonical SMILES for bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(n1)oc1c(-c3ccccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3ccccn3)cccc12.O=S(=O)(O)C(F)(F)F.[Ir].[Ir].

What is the InChIKey of bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?

The InChIKey is SNGMUICYCOYHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O.C17H11N2O.3C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h2-10H,1H3;2-5,7-10H,1H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;.

What are the key properties of bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?

bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid has a molecular weight of 1622.84 g/mol, XLogP of 16.68, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);methanol;tris(5-methyl-2-phenylpyridine);2-methyl-8-pyridin-2-yl-[1]benzofuro[2,3-b]pyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is sourced from PubChem (CID 158166841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).