bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid

C71H58F3Ir2N4O7S-3 — CID 157343932

About bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid

bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid (PubChem CID 157343932) has the molecular formula C71H58F3Ir2N4O7S-3 and a molecular weight of 1564.83 g/mol. Its IUPAC name is bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
• PubChem CID: 157343932
• Molecular Formula: C71H58F3Ir2N4O7S-3
• Molecular Weight: 1564.83 g/mol
• Exact Mass: 1565.40
• IUPAC Name: bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
• SMILES: CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[Ir].[c-]1ccc2c(oc3ccc4ccccc4c32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)nc1
• InChI: InChI=1S/C21H13NO.C21H12NO.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-2-7-15-14(6-1)11-12-19-20(15)17-9-5-8-16(21(17)23-19)18-10-3-4-13-22-18;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h1-13H;1-7,9-13H;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*1D3,2D3
• InChIKey: XMRKGIMYTJTBMW-WEQRLPFWSA-N
• XLogP: 17.34
• TPSA: 172.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1564.83
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?

The IUPAC name of bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid (CID 157343932) is bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid.

What is the SMILES notation for bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?

The canonical SMILES for bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].[Ir].[c-]1ccc2c(oc3ccc4ccccc4c32)c1-c1ccccn1.c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)nc1.

What is the InChIKey of bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?

The InChIKey is XMRKGIMYTJTBMW-WEQRLPFWSA-N. The full InChI is InChI=1S/C21H13NO.C21H12NO.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-2-7-15-14(6-1)11-12-19-20(15)17-9-5-8-16(21(17)23-19)18-10-3-4-13-22-18;2*1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;2-1(3,4)8(5,6)7;2*1-2;;/h1-13H;1-7,9-13H;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/i;;2*1D3,2D3;;;;;.

What are the key properties of bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid?

bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid has a molecular weight of 1564.83 g/mol, XLogP of 17.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);methanol;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)pyridine;2-naphtho[2,1-b][1]benzofuran-8-ylpyridine;bis(5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 157343932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).