4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium

C29H26BIrN2O2- — CID 166020390

About 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium

4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium (PubChem CID 166020390) has the molecular formula C29H26BIrN2O2- and a molecular weight of 637.57 g/mol. Its IUPAC name is 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium.

Molecular Properties

• Compound Name: 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium
• PubChem CID: 166020390
• Molecular Formula: C29H26BIrN2O2-
• Molecular Weight: 637.57 g/mol
• Exact Mass: 638.17
• IUPAC Name: 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium
• SMILES: Cc1cccc(C)c1B1c2ccccc2Oc2c[c-]c(-c3nccc4c3OC(C)(C)N4C)cc21.[Ir]
• InChI: InChI=1S/C29H26BN2O2.Ir/c1-18-9-8-10-19(2)26(18)30-21-11-6-7-12-24(21)33-25-14-13-20(17-22(25)30)27-28-23(15-16-31-27)32(5)29(3,4)34-28;/h6-12,14-17H,1-5H3;/q-1
• InChIKey: IVFUCZPKDKWOEW-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium?

The IUPAC name of 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium (CID 166020390) is 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium.

What is the SMILES notation for 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium?

The canonical SMILES for 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium is Cc1cccc(C)c1B1c2ccccc2Oc2c[c-]c(-c3nccc4c3OC(C)(C)N4C)cc21.[Ir].

What is the InChIKey of 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium?

The InChIKey is IVFUCZPKDKWOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BN2O2.Ir/c1-18-9-8-10-19(2)26(18)30-21-11-6-7-12-24(21)33-25-14-13-20(17-22(25)30)27-28-23(15-16-31-27)32(5)29(3,4)34-28;/h6-12,14-17H,1-5H3;/q-1;.

What are the key properties of 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium?

4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium has a molecular weight of 637.57 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(2,6-dimethylphenyl)-3H-benzo[b][1,4]benzoxaborinin-3-id-2-yl]-1,2,2-trimethyl-[1,3]oxazolo[5,4-c]pyridine;iridium is sourced from PubChem (CID 166020390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).