4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C44H43IrN3O-2 — CID 168852858

About 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 168852858) has the molecular formula C44H43IrN3O-2 and a molecular weight of 830.11 g/mol. Its IUPAC name is 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 168852858
• Molecular Formula: C44H43IrN3O-2
• Molecular Weight: 830.11 g/mol
• Exact Mass: 830.35
• IUPAC Name: 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C29H27N2O.C15H16N.Ir/c1-18-17-30-26(15-25(18)21-12-10-20(11-13-21)16-29(3,4)5)24-8-6-7-22-23-14-9-19(2)31-28(23)32-27(22)24;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-7,9-15,17H,16H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,16D2
• InChIKey: SILVVNFREQYEHX-NBXWLNLOSA-N
• XLogP: 11.56
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.11
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 168852858) is 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C([2H])([2H])C(C)(C)C)cc4)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[Ir].

What is the InChIKey of 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The InChIKey is SILVVNFREQYEHX-NBXWLNLOSA-N. The full InChI is InChI=1S/C29H27N2O.C15H16N.Ir/c1-18-17-30-26(15-25(18)21-12-10-20(11-13-21)16-29(3,4)5)24-8-6-7-22-23-14-9-19(2)31-28(23)32-27(22)24;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h6-7,9-15,17H,16H2,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3,16D2;;.

What are the key properties of 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 830.11 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 168852858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).