About 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)
2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) (PubChem CID 58435167) has the molecular formula C57H35IrN4O3
and a molecular weight of 1016.15 g/mol. Its IUPAC name is 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole).
Molecular Properties
| Compound Name | 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) |
|---|
| PubChem CID | 58435167 |
|---|
| Molecular Formula | C57H35IrN4O3 |
|---|
| Molecular Weight | 1016.15 g/mol |
|---|
| Exact Mass | 1016.23 |
|---|
| IUPAC Name | 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) |
|---|
| SMILES | [Ir+3].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)ccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2o1 |
|---|
| InChI | InChI=1S/C31H19N2O.2C13H8NO.Ir/c1-4-10-28-25(7-1)26-8-2-5-11-29(26)33(28)24-19-17-22(18-20-24)21-13-15-23(16-14-21)31-32-27-9-3-6-12-30(27)34-31;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h1-15,17-20H;2*1-6,8-9H;/q3*-1;+3 |
|---|
| InChIKey | YSSOMYJTJGZSLS-UHFFFAOYSA-N |
|---|
| XLogP | 14.65 |
|---|
| TPSA | 83.02 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 65 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1016.15 |
| LogP ≤ 5 | 14.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)?
The IUPAC name of 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) (CID 58435167) is 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole).
What is the SMILES notation for 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)?
The canonical SMILES for 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) is [Ir+3].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)ccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)?
The InChIKey is YSSOMYJTJGZSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.2C13H8NO.Ir/c1-4-10-28-25(7-1)26-8-2-5-11-29(26)33(28)24-19-17-22(18-20-24)21-13-15-23(16-14-21)31-32-27-9-3-6-12-30(27)34-31;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h1-15,17-20H;2*1-6,8-9H;/q3*-1;+3.
What are the key properties of 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)?
2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) has a molecular weight of 1016.15 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole) is sourced from PubChem (CID 58435167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).