iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)

C84H57IrN6O3 — CID 139253819

About iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)

iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) (PubChem CID 139253819) has the molecular formula C84H57IrN6O3 and a molecular weight of 1390.64 g/mol. Its IUPAC name is iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide).

Molecular Properties

• Compound Name: iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)
• PubChem CID: 139253819
• Molecular Formula: C84H57IrN6O3
• Molecular Weight: 1390.64 g/mol
• Exact Mass: 1390.41
• IUPAC Name: iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)
• SMILES: COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.[Ir+3]
• InChI: InChI=1S/3C28H19N2O.Ir/c3*1-31-22-13-11-21(12-14-22)30-26-9-5-4-8-24(26)25-18-20(10-15-27(25)30)28-23-7-3-2-6-19(23)16-17-29-28;/h3*2-9,11-18H,1H3;/q3*-1;+3
• InChIKey: MRYISFQGBILOJO-UHFFFAOYSA-N
• XLogP: 20.42
• TPSA: 81.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1390.64
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

The IUPAC name of iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) (CID 139253819) is iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide).

What is the SMILES notation for iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

The canonical SMILES for iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) is COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.COc1ccc(-n2c3c[c-]c(-c4nccc5ccccc45)cc3c3ccccc32)cc1.[Ir+3].

What is the InChIKey of iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

The InChIKey is MRYISFQGBILOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H19N2O.Ir/c3*1-31-22-13-11-21(12-14-22)30-26-9-5-4-8-24(26)25-18-20(10-15-27(25)30)28-23-7-3-2-6-19(23)16-17-29-28;/h3*2-9,11-18H,1H3;/q3*-1;+3.

What are the key properties of iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide)?

iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) has a molecular weight of 1390.64 g/mol, XLogP of 20.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);tris(3-isoquinolin-1-yl-9-(4-methoxyphenyl)-2H-carbazol-2-ide) is sourced from PubChem (CID 139253819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).