9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)

C69H48IrN5 — CID 161087600

IUPAC9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C36H24N2.3C11H8N.Ir/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-24H;3*1-6,8-9H;/q;3*-1;+3
InChIKeyIOBKEPDMINWISV-UHFFFAOYSA-N
MW1139.40 g/mol
LogP17.19
Rot. Bonds6

About 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)

9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine) (PubChem CID 161087600) has the molecular formula C69H48IrN5 and a molecular weight of 1139.40 g/mol. Its IUPAC name is 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine).

Molecular Properties

Compound Name9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
PubChem CID161087600
Molecular FormulaC69H48IrN5
Molecular Weight1139.40 g/mol
Exact Mass1139.35
IUPAC Name9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)
SMILES[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C36H24N2.3C11H8N.Ir/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-24H;3*1-6,8-9H;/q;3*-1;+3
InChIKeyIOBKEPDMINWISV-UHFFFAOYSA-N
XLogP17.19
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.40
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)?
The IUPAC name of 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine) (CID 161087600) is 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine).
What is the SMILES notation for 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)?
The canonical SMILES for 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine) is [Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)?
The InChIKey is IOBKEPDMINWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.3C11H8N.Ir/c1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-24H;3*1-6,8-9H;/q;3*-1;+3.
What are the key properties of 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine)?
9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine) has a molecular weight of 1139.40 g/mol, XLogP of 17.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3-carbazol-9-ylphenyl)phenyl]carbazole;iridium(3+);tris(2-phenylpyridine) is sourced from PubChem (CID 161087600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).