iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine

C55H39IrN4O — CID 171438734

About iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine

iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (PubChem CID 171438734) has the molecular formula C55H39IrN4O and a molecular weight of 964.16 g/mol. Its IUPAC name is iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• PubChem CID: 171438734
• Molecular Formula: C55H39IrN4O
• Molecular Weight: 964.16 g/mol
• Exact Mass: 964.28
• IUPAC Name: iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
• SMILES: Oc1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)N(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1
• InChI: InChI=1S/C28H19N2.C27H20N2O.Ir/c1-2-8-21(9-3-1)22-12-14-23(15-13-22)24-18-25(27-10-4-6-16-29-27)20-26(19-24)28-11-5-7-17-30-28;30-27-14-8-7-13-25(27)28-19-26(29(20-28)24-11-5-2-6-12-24)23-17-15-22(16-18-23)21-9-3-1-4-10-21;/h1-19H;1-11,13-20,30H;/q-1;-2;+3
• InChIKey: HBDFREKFGMOJDW-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.16
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The IUPAC name of iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine (CID 171438734) is iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine.

What is the SMILES notation for iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The canonical SMILES for iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is Oc1ccccc1N1C=C(c2ccc(-c3ccccc3)cc2)N(c2[c-]cccc2)[CH-]1.[Ir+3].[c-]1c(-c2ccccn2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccn1.

What is the InChIKey of iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

The InChIKey is HBDFREKFGMOJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2.C27H20N2O.Ir/c1-2-8-21(9-3-1)22-12-14-23(15-13-22)24-18-25(27-10-4-6-16-29-27)20-26(19-24)28-11-5-7-17-30-28;30-27-14-8-7-13-25(27)28-19-26(29(20-28)24-11-5-2-6-12-24)23-17-15-22(16-18-23)21-9-3-1-4-10-21;/h1-19H;1-11,13-20,30H;/q-1;-2;+3.

What are the key properties of iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine?

iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine has a molecular weight of 964.16 g/mol, XLogP of 13.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-[3-phenyl-4-(4-phenylphenyl)-2H-imidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine is sourced from PubChem (CID 171438734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).