2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine

C40H49IrN3O-2 — CID 172531757

About 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine

2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine (PubChem CID 172531757) has the molecular formula C40H49IrN3O-2 and a molecular weight of 780.07 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine
• PubChem CID: 172531757
• Molecular Formula: C40H49IrN3O-2
• Molecular Weight: 780.07 g/mol
• Exact Mass: 780.35
• IUPAC Name: 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine
• SMILES: CC(C)c1cccc(C(C)C)c1N1C=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[CH-]1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C29H41N2O.C11H8N.Ir/c1-19(2)22-12-11-13-23(20(3)4)26(22)31-15-14-30(18-31)25-17-21(28(5,6)7)16-24(27(25)32)29(8,9)10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-20,32H,1-10H3;1-6,8-9H;/q2*-1
• InChIKey: YSRPNYZNHGVKGN-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.07
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
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 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine?

The IUPAC name of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine (CID 172531757) is 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine.

What is the SMILES notation for 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine?

The canonical SMILES for 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine is CC(C)c1cccc(C(C)C)c1N1C=CN(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[CH-]1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine?

The InChIKey is YSRPNYZNHGVKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N2O.C11H8N.Ir/c1-19(2)22-12-11-13-23(20(3)4)26(22)31-15-14-30(18-31)25-17-21(28(5,6)7)16-24(27(25)32)29(8,9)10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-20,32H,1-10H3;1-6,8-9H;/q2*-1;.

What are the key properties of 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine?

2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine has a molecular weight of 780.07 g/mol, XLogP of 10.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]phenol;iridium;2-phenylpyridine is sourced from PubChem (CID 172531757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).