carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium

C21H29IrNOP- — CID 135085548

About carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium

carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium (PubChem CID 135085548) has the molecular formula C21H29IrNOP- and a molecular weight of 534.66 g/mol. Its IUPAC name is carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium.

Molecular Properties

• Compound Name: carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium
• PubChem CID: 135085548
• Molecular Formula: C21H29IrNOP-
• Molecular Weight: 534.66 g/mol
• Exact Mass: 535.16
• IUPAC Name: carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium
• SMILES: CC(C)[C@H]1COC(C[PH+](c2ccccc2)c2ccccc2)=N1.[CH3-].[CH3-].[Ir]
• InChI: InChI=1S/C19H22NOP.2CH3.Ir/c1-15(2)18-13-21-19(20-18)14-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;;;/h3-12,15,18H,13-14H2,1-2H3;2*1H3;/q;2*-1;/p+1/t18-;;;/m1.../s1
• InChIKey: QPTPDTQTLYQAQU-YTNSDAIYSA-O
• XLogP: 4.20
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium?

The IUPAC name of carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium (CID 135085548) is carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium.

What is the SMILES notation for carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium?

The canonical SMILES for carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium is CC(C)[C@H]1COC(C[PH+](c2ccccc2)c2ccccc2)=N1.[CH3-].[CH3-].[Ir].

What is the InChIKey of carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium?

The InChIKey is QPTPDTQTLYQAQU-YTNSDAIYSA-O. The full InChI is InChI=1S/C19H22NOP.2CH3.Ir/c1-15(2)18-13-21-19(20-18)14-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17;;;/h3-12,15,18H,13-14H2,1-2H3;2*1H3;/q;2*-1;/p+1/t18-;;;/m1.../s1.

What are the key properties of carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium?

carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium has a molecular weight of 534.66 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;diphenyl-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]methyl]phosphanium;iridium is sourced from PubChem (CID 135085548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).