bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)

C81H82Ir2N7O7S-3 — CID 160889837

About bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)

bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine) (PubChem CID 160889837) has the molecular formula C81H82Ir2N7O7S-3 and a molecular weight of 1708.25 g/mol. Its IUPAC name is bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine).

Molecular Properties

• Compound Name: bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)
• PubChem CID: 160889837
• Molecular Formula: C81H82Ir2N7O7S-3
• Molecular Weight: 1708.25 g/mol
• Exact Mass: 1708.69
• IUPAC Name: bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)
• SMILES: CO.CO.CS(=O)(=O)O.Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])(C)C([2H])([2H])[2H])cn3)cccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])(C)C([2H])([2H])[2H])cn3)cccc12.[Ir].[Ir]
• InChI: InChI=1S/2C21H20N2O.3C12H10N.CH4O3S.2CH4O.2Ir/c2*1-12(2)18-11-22-19(10-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-5(2,3)4;2*1-2;;/h2*5-12H,1-4H3;3*2-5,7-9H,1H3;1H3,(H,2,3,4);2*2H,1H3;;/q;;3*-1;;;;;/i2*1D3,3D3,4D3,12D;2*1D3
• InChIKey: VCZMRBFMHFLURU-GGJQPXDTSA-N
• XLogP: 18.85
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1708.25
LogP ≤ 5	18.85
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'}

Frequently Asked Questions

What is the IUPAC name of bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)?

The IUPAC name of bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine) (CID 160889837) is bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine).

What is the SMILES notation for bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)?

The canonical SMILES for bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine) is CO.CO.CS(=O)(=O)O.Cc1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])(C)C([2H])([2H])[2H])cn3)cccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])(C)C([2H])([2H])[2H])cn3)cccc12.[Ir].[Ir].

What is the InChIKey of bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)?

The InChIKey is VCZMRBFMHFLURU-GGJQPXDTSA-N. The full InChI is InChI=1S/2C21H20N2O.3C12H10N.CH4O3S.2CH4O.2Ir/c2*1-12(2)18-11-22-19(10-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-5(2,3)4;2*1-2;;/h2*5-12H,1-4H3;3*2-5,7-9H,1H3;1H3,(H,2,3,4);2*2H,1H3;;/q;;3*-1;;;;;/i2*1D3,3D3,4D3,12D;2*1D3;;;;;;.

What are the key properties of bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine)?

bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine) has a molecular weight of 1708.25 g/mol, XLogP of 18.85, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);methanesulfonic acid;methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);bis(8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine) is sourced from PubChem (CID 160889837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).