bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate

C73H57F5Ir2N6O7S-4 — CID 157314302

About bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate

bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate (PubChem CID 157314302) has the molecular formula C73H57F5Ir2N6O7S-4 and a molecular weight of 1641.78 g/mol. Its IUPAC name is bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
• PubChem CID: 157314302
• Molecular Formula: C73H57F5Ir2N6O7S-4
• Molecular Weight: 1641.78 g/mol
• Exact Mass: 1642.32
• IUPAC Name: bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate
• SMILES: CO.CO.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3cccc4c3oc3nc(C)ccc34)c2)cc1.Fc1ccnc(-c2[c-]cccc2)c1.Fc1ccnc(-c2[c-]cccc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C24H18N2O.C24H17N2O.2C11H7FN.CHF3O3S.2CH4O.2Ir/c2*1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;2*12-10-6-7-13-11(8-10)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7;2*1-2;;/h3-14H,1-2H3;3-4,6-14H,1-2H3;2*1-4,6-8H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
• InChIKey: QRVRFHFBNVGFEH-UHFFFAOYSA-M
• XLogP: 17.09
• TPSA: 201.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.78
LogP ≤ 5	17.09
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

The IUPAC name of bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate (CID 157314302) is bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate.

What is the SMILES notation for bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

The canonical SMILES for bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate is CO.CO.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1ccc(-c2ccnc(-c3cccc4c3oc3nc(C)ccc34)c2)cc1.Fc1ccnc(-c2[c-]cccc2)c1.Fc1ccnc(-c2[c-]cccc2)c1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].

What is the InChIKey of bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

The InChIKey is QRVRFHFBNVGFEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18N2O.C24H17N2O.2C11H7FN.CHF3O3S.2CH4O.2Ir/c2*1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;2*12-10-6-7-13-11(8-10)9-4-2-1-3-5-9;2-1(3,4)8(5,6)7;2*1-2;;/h3-14H,1-2H3;3-4,6-14H,1-2H3;2*1-4,6-8H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.

What are the key properties of bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate?

bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate has a molecular weight of 1641.78 g/mol, XLogP of 17.09, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-fluoro-2-phenylpyridine);bis(iridium);methanol;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonate is sourced from PubChem (CID 157314302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).