1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)

C218H146Ir3N6-6 — CID 159344194

About 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)

1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline) (PubChem CID 159344194) has the molecular formula C218H146Ir3N6-6 and a molecular weight of 3426.26 g/mol. Its IUPAC name is 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline).

Molecular Properties

• Compound Name: 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
• PubChem CID: 159344194
• Molecular Formula: C218H146Ir3N6-6
• Molecular Weight: 3426.26 g/mol
• Exact Mass: 3426.05
• IUPAC Name: 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
• SMILES: [Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1nccc2ccccc12.[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C63H42N.C59H40N.C51H34N.3C15H10N.3Ir/c1-5-17-44(18-6-1)53-35-54(45-19-7-2-8-20-45)38-58(37-53)60-41-57(42-61(43-60)59-39-55(46-21-9-3-10-22-46)36-56(40-59)47-23-11-4-12-24-47)51-28-15-26-49(33-51)50-27-16-29-52(34-50)63-62-30-14-13-25-48(62)31-32-64-63;1-5-17-42(18-6-1)50-33-51(43-19-7-2-8-20-43)36-55(35-50)57-39-54(48-27-15-25-46(31-48)47-26-16-28-49(32-47)59-29-13-14-30-60-59)40-58(41-57)56-37-52(44-21-9-3-10-22-44)34-53(38-56)45-23-11-4-12-24-45;1-4-14-36(15-5-1)44-30-45(37-16-6-2-7-17-37)33-48(32-44)49-34-46(38-18-8-3-9-19-38)31-47(35-49)42-23-12-21-40(28-42)41-22-13-24-43(29-41)51-50-25-11-10-20-39(50)26-27-52-51;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h1-28,30-43H;1-27,29-41H;1-23,25-35H;3*1-7,9-11H;;;/q6*-1
• InChIKey: QDGZKDRZHRLJNL-UHFFFAOYSA-N
• XLogP: 57.73
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3426.26
LogP ≤ 5	57.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)?

The IUPAC name of 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline) (CID 159344194) is 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline).

What is the SMILES notation for 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)?

The canonical SMILES for 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline) is [Ir].[Ir].[Ir].[c-]1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1ccccn1.[c-]1ccc(-c2cccc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1nccc2ccccc12.[c-]1ccc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)c2)cc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)?

The InChIKey is QDGZKDRZHRLJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N.C59H40N.C51H34N.3C15H10N.3Ir/c1-5-17-44(18-6-1)53-35-54(45-19-7-2-8-20-45)38-58(37-53)60-41-57(42-61(43-60)59-39-55(46-21-9-3-10-22-46)36-56(40-59)47-23-11-4-12-24-47)51-28-15-26-49(33-51)50-27-16-29-52(34-50)63-62-30-14-13-25-48(62)31-32-64-63;1-5-17-42(18-6-1)50-33-51(43-19-7-2-8-20-43)36-55(35-50)57-39-54(48-27-15-25-46(31-48)47-26-16-28-49(32-47)59-29-13-14-30-60-59)40-58(41-57)56-37-52(44-21-9-3-10-22-44)34-53(38-56)45-23-11-4-12-24-45;1-4-14-36(15-5-1)44-30-45(37-16-6-2-7-17-37)33-48(32-44)49-34-46(38-18-8-3-9-19-38)31-47(35-49)42-23-12-21-40(28-42)41-22-13-24-43(29-41)51-50-25-11-10-20-39(50)26-27-52-51;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h1-28,30-43H;1-27,29-41H;1-23,25-35H;3*1-7,9-11H;;;/q6*-1;;;.

What are the key properties of 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)?

1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline) has a molecular weight of 3426.26 g/mol, XLogP of 57.73, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline) is sourced from PubChem (CID 159344194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).