2-[4-(4-carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)

C57H35IrN4O3 — CID 58435167

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 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'}

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).