9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium

C29H28IrNO- — CID 58224128

About 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium

9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium (PubChem CID 58224128) has the molecular formula C29H28IrNO- and a molecular weight of 608.83 g/mol. Its IUPAC name is 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium.

Molecular Properties

• Compound Name: 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium
• PubChem CID: 58224128
• Molecular Formula: C29H28IrNO-
• Molecular Weight: 608.83 g/mol
• Exact Mass: 609.24
• IUPAC Name: 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium
• SMILES: [2H]c1nc2c3[c-]c([2H])c([2H])c([2H])c3c3c([2H])c(C(C)(C)C)c([2H])c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c3c2o1.[Ir]
• InChI: InChI=1S/C29H28NO.Ir/c1-28(2,3)19-13-11-18(12-14-19)23-15-20(29(4,5)6)16-24-21-9-7-8-10-22(21)26-27(25(23)24)31-17-30-26;/h7-9,11-17H,1-6H3;/q-1;/i7D,8D,9D,11D,12D,13D,14D,15D,16D,17D
• InChIKey: HTJJDZXDBICUNT-ASWVZCTISA-N
• XLogP: 8.19
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.83
LogP ≤ 5	8.19
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium?

The IUPAC name of 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium (CID 58224128) is 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium.

What is the SMILES notation for 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium?

The canonical SMILES for 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium is [2H]c1nc2c3[c-]c([2H])c([2H])c([2H])c3c3c([2H])c(C(C)(C)C)c([2H])c(-c4c([2H])c([2H])c(C(C)(C)C)c([2H])c4[2H])c3c2o1.[Ir].

What is the InChIKey of 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium?

The InChIKey is HTJJDZXDBICUNT-ASWVZCTISA-N. The full InChI is InChI=1S/C29H28NO.Ir/c1-28(2,3)19-13-11-18(12-14-19)23-15-20(29(4,5)6)16-24-21-9-7-8-10-22(21)26-27(25(23)24)31-17-30-26;/h7-9,11-17H,1-6H3;/q-1;/i7D,8D,9D,11D,12D,13D,14D,15D,16D,17D;.

What are the key properties of 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium?

9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium has a molecular weight of 608.83 g/mol, XLogP of 8.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-11-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-2,5,6,7,8,10-hexadeuterio-4H-phenanthro[9,10-d][1,3]oxazol-4-ide;iridium is sourced from PubChem (CID 58224128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).