bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate

C51H41F3Ir2N4O5S3-4 — CID 157408748

About bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate

bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate (PubChem CID 157408748) has the molecular formula C51H41F3Ir2N4O5S3-4 and a molecular weight of 1327.54 g/mol. Its IUPAC name is bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate
• PubChem CID: 157408748
• Molecular Formula: C51H41F3Ir2N4O5S3-4
• Molecular Weight: 1327.54 g/mol
• Exact Mass: 1328.15
• IUPAC Name: bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate
• SMILES: CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12.[c-]1ccccc1-c1nccc2sccc12.c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/2C13H8NS.C11H9N.C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h2*1-4,6-9H;1-9H;1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q2*-1;;-1;;;;;/p-1
• InChIKey: HWVAAYGRWGIXFL-UHFFFAOYSA-M
• XLogP: 12.09
• TPSA: 149.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.54
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate?

The IUPAC name of bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate (CID 157408748) is bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate.

What is the SMILES notation for bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate?

The canonical SMILES for bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate is CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12.[c-]1ccccc1-c1nccc2sccc12.c1ccc(-c2ccccn2)cc1.

What is the InChIKey of bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate?

The InChIKey is HWVAAYGRWGIXFL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C13H8NS.C11H9N.C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h2*1-4,6-9H;1-9H;1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q2*-1;;-1;;;;;/p-1.

What are the key properties of bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate?

bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate has a molecular weight of 1327.54 g/mol, XLogP of 12.09, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);methanol;2-phenylpyridine;2-phenylpyridine;bis(4-phenylthieno[3,2-c]pyridine);trifluoromethanesulfonate is sourced from PubChem (CID 157408748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).