5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

C50H42IrN4O-2 — CID 171055530

About 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium

5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (PubChem CID 171055530) has the molecular formula C50H42IrN4O-2 and a molecular weight of 909.14 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• PubChem CID: 171055530
• Molecular Formula: C50H42IrN4O-2
• Molecular Weight: 909.14 g/mol
• Exact Mass: 909.31
• IUPAC Name: 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1c[c-]c(-c2ccccn2)c2oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc3c12)C(C)(C)C.[Ir]
• InChI: InChI=1S/C35H26N3O.C15H16N.Ir/c1-35(2,3)20-22-15-17-26(28-12-8-9-19-37-28)33-31(22)27-18-16-23(21-36)32(34(27)39-33)38-29-13-6-4-10-24(29)25-11-5-7-14-30(25)38;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-16,18-19H,20H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i20D2
• InChIKey: RHSGURJRMQVGSC-ACYVRODMSA-N
• XLogP: 12.85
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The IUPAC name of 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium (CID 171055530) is 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium.

What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The canonical SMILES for 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1c[c-]c(-c2ccccn2)c2oc3c(-n4c5ccccc5c5ccccc54)c(C#N)ccc3c12)C(C)(C)C.[Ir].

What is the InChIKey of 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

The InChIKey is RHSGURJRMQVGSC-ACYVRODMSA-N. The full InChI is InChI=1S/C35H26N3O.C15H16N.Ir/c1-35(2,3)20-22-15-17-26(28-12-8-9-19-37-28)33-31(22)27-18-16-23(21-36)32(34(27)39-33)38-29-13-6-4-10-24(29)25-11-5-7-14-30(25)38;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h4-16,18-19H,20H2,1-3H3;4-7,9-11H,1-3H3;/q2*-1;/i20D2;;.

What are the key properties of 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium?

5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium has a molecular weight of 909.14 g/mol, XLogP of 12.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-phenylpyridine;4-carbazol-9-yl-9-(1,1-dideuterio-2,2-dimethylpropyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium is sourced from PubChem (CID 171055530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).