ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate

C52H50F6IrN4O5P — CID 139160448

About ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate

ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate (PubChem CID 139160448) has the molecular formula C52H50F6IrN4O5P and a molecular weight of 1148.17 g/mol. Its IUPAC name is ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate.

Molecular Properties

• Compound Name: ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate
• PubChem CID: 139160448
• Molecular Formula: C52H50F6IrN4O5P
• Molecular Weight: 1148.17 g/mol
• Exact Mass: 1148.31
• IUPAC Name: ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate
• SMILES: CCOC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.CCOC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.CCOCC.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir+3]
• InChI: InChI=1S/2C18H14NO2.C12H12N2.C4H10O.F6P.Ir/c2*1-2-21-18(20)15-12-17(13-8-4-3-5-9-13)19-16-11-7-6-10-14(15)16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-3-5-4-2;1-7(2,3,4,5)6;/h2*3-8,10-12H,2H2,1H3;3-8H,1-2H3;3-4H2,1-2H3;;/q2*-1;;;-1;+3
• InChIKey: ZOAKZBHSDZXHKU-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 113.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.17
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?

The IUPAC name of ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate (CID 139160448) is ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate.

What is the SMILES notation for ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?

The canonical SMILES for ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate is CCOC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.CCOC(=O)c1cc(-c2[c-]cccc2)nc2ccccc12.CCOCC.Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.[Ir+3].

What is the InChIKey of ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?

The InChIKey is ZOAKZBHSDZXHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14NO2.C12H12N2.C4H10O.F6P.Ir/c2*1-2-21-18(20)15-12-17(13-8-4-3-5-9-13)19-16-11-7-6-10-14(15)16;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;1-3-5-4-2;1-7(2,3,4,5)6;/h2*3-8,10-12H,2H2,1H3;3-8H,1-2H3;3-4H2,1-2H3;;/q2*-1;;;-1;+3.

What are the key properties of ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate?

ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate has a molecular weight of 1148.17 g/mol, XLogP of 14.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxyethane;bis(ethyl 2-phenylquinoline-4-carboxylate);iridium(3+);4-methyl-2-(4-methyl-2-pyridinyl)pyridine;hexafluorophosphate is sourced from PubChem (CID 139160448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).