iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline

C47H32IrN4-4 — CID 170514294

About iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline

iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline (PubChem CID 170514294) has the molecular formula C47H32IrN4-4 and a molecular weight of 845.02 g/mol. Its IUPAC name is iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline.

Molecular Properties

• Compound Name: iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline
• PubChem CID: 170514294
• Molecular Formula: C47H32IrN4-4
• Molecular Weight: 845.02 g/mol
• Exact Mass: 845.23
• IUPAC Name: iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline
• SMILES: CN1C=CN([C@@]2(c3cc4ccccc4c(-c4[c-]cccc4)n3)c3[c-]cccc3-c3ccccc32)[CH-]1.[Ir].[c-]1ccccc1-c1nccc2ccccc12
• InChI: InChI=1S/C32H22N3.C15H10N.Ir/c1-34-19-20-35(22-34)32(28-17-9-7-15-26(28)27-16-8-10-18-29(27)32)30-21-24-13-5-6-14-25(24)31(33-30)23-11-3-2-4-12-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h2-11,13-17,19-22H,1H3;1-7,9-11H;/q-3;-1;/t32-;;/m1../s1
• InChIKey: FZBXUOWOKHQITK-FRNKJVBZSA-N
• XLogP: 10.31
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.02
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline?

The IUPAC name of iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline (CID 170514294) is iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline.

What is the SMILES notation for iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline?

The canonical SMILES for iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline is CN1C=CN([C@@]2(c3cc4ccccc4c(-c4[c-]cccc4)n3)c3[c-]cccc3-c3ccccc32)[CH-]1.[Ir].[c-]1ccccc1-c1nccc2ccccc12.

What is the InChIKey of iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline?

The InChIKey is FZBXUOWOKHQITK-FRNKJVBZSA-N. The full InChI is InChI=1S/C32H22N3.C15H10N.Ir/c1-34-19-20-35(22-34)32(28-17-9-7-15-26(28)27-16-8-10-18-29(27)32)30-21-24-13-5-6-14-25(24)31(33-30)23-11-3-2-4-12-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h2-11,13-17,19-22H,1H3;1-7,9-11H;/q-3;-1;/t32-;;/m1../s1.

What are the key properties of iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline?

iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline has a molecular weight of 845.02 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline is sourced from PubChem (CID 170514294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).