carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium

C39H41IrNO2P- — CID 134950521

About carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium

carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium (PubChem CID 134950521) has the molecular formula C39H41IrNO2P- and a molecular weight of 778.95 g/mol. Its IUPAC name is carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium.

Molecular Properties

• Compound Name: carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium
• PubChem CID: 134950521
• Molecular Formula: C39H41IrNO2P-
• Molecular Weight: 778.95 g/mol
• Exact Mass: 779.25
• IUPAC Name: carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium
• SMILES: CC1OC(c2ccccc2)=NC1C(Cc1ccccc1)(Cc1ccccc1)O[PH+](c1ccccc1)c1ccccc1.[CH3-].[CH3-].[Ir]
• InChI: InChI=1S/C37H34NO2P.2CH3.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;;;/h2-26,29,35H,27-28H2,1H3;2*1H3;/q;2*-1;/p+1
• InChIKey: DHXBHKANSDEYJY-UHFFFAOYSA-O
• XLogP: 8.14
• TPSA: 30.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.95
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium?

The IUPAC name of carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium (CID 134950521) is carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium.

What is the SMILES notation for carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium?

The canonical SMILES for carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium is CC1OC(c2ccccc2)=NC1C(Cc1ccccc1)(Cc1ccccc1)O[PH+](c1ccccc1)c1ccccc1.[CH3-].[CH3-].[Ir].

What is the InChIKey of carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium?

The InChIKey is DHXBHKANSDEYJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H34NO2P.2CH3.Ir/c1-29-35(38-36(39-29)32-21-11-4-12-22-32)37(27-30-17-7-2-8-18-30,28-31-19-9-3-10-20-31)40-41(33-23-13-5-14-24-33)34-25-15-6-16-26-34;;;/h2-26,29,35H,27-28H2,1H3;2*1H3;/q;2*-1;/p+1.

What are the key properties of carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium?

carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium has a molecular weight of 778.95 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;iridium;[2-(5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphanium is sourced from PubChem (CID 134950521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).