3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium

C42H28IrN2O2-2 — CID 153493101

About 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium

3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium (PubChem CID 153493101) has the molecular formula C42H28IrN2O2-2 and a molecular weight of 784.92 g/mol. Its IUPAC name is 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium.

Molecular Properties

• Compound Name: 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
• PubChem CID: 153493101
• Molecular Formula: C42H28IrN2O2-2
• Molecular Weight: 784.92 g/mol
• Exact Mass: 785.18
• IUPAC Name: 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium
• SMILES: Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[c-]1ccc(-c2cccc3c2oc2ccccc23)cc1-c1noc2ccccc12
• InChI: InChI=1S/C25H14NO2.C17H14N.Ir/c1-3-13-22-19(9-1)20-12-6-11-18(25(20)27-22)16-7-5-8-17(15-16)24-21-10-2-4-14-23(21)28-26-24;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;/h1-7,9-15H;3-10H,1-2H3;/q2*-1
• InChIKey: HJRPJKSQLPPKFO-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
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 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

The IUPAC name of 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium (CID 153493101) is 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium.

What is the SMILES notation for 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

The canonical SMILES for 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium is Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].[c-]1ccc(-c2cccc3c2oc2ccccc23)cc1-c1noc2ccccc12.

What is the InChIKey of 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

The InChIKey is HJRPJKSQLPPKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14NO2.C17H14N.Ir/c1-3-13-22-19(9-1)20-12-6-11-18(25(20)27-22)16-7-5-8-17(15-16)24-21-10-2-4-14-23(21)28-26-24;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;/h1-7,9-15H;3-10H,1-2H3;/q2*-1;.

What are the key properties of 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium?

3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium has a molecular weight of 784.92 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium is sourced from PubChem (CID 153493101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).