5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium

C51H45F2IrN5O-2 — CID 164825614

About 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium (PubChem CID 164825614) has the molecular formula C51H45F2IrN5O-2 and a molecular weight of 977.19 g/mol. Its IUPAC name is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium.

Molecular Properties

• Compound Name: 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium
• PubChem CID: 164825614
• Molecular Formula: C51H45F2IrN5O-2
• Molecular Weight: 977.19 g/mol
• Exact Mass: 977.34
• IUPAC Name: 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2ncncc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir]
• InChI: InChI=1S/C35H28FN4O.C16H17FN.Ir/c1-20(2)25-7-5-8-26(21(3)4)32(25)40-30-18-37-19-38-34(30)39-35(40)29-10-6-9-28-27-16-13-23(17-31(27)41-33(28)29)22-11-14-24(36)15-12-22;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h5-9,11-21H,1-4H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3
• InChIKey: XOPALTVWIPEAGC-ICMJTWPQSA-N
• XLogP: 13.53
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.19
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium?

The IUPAC name of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium (CID 164825614) is 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium.

What is the SMILES notation for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium?

The canonical SMILES for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium is CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2ncncc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)c(F)c1.[Ir].

What is the InChIKey of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium?

The InChIKey is XOPALTVWIPEAGC-ICMJTWPQSA-N. The full InChI is InChI=1S/C35H28FN4O.C16H17FN.Ir/c1-20(2)25-7-5-8-26(21(3)4)32(25)40-30-18-37-19-38-34(30)39-35(40)29-10-6-9-28-27-16-13-23(17-31(27)41-33(28)29)22-11-14-24(36)15-12-22;1-11-5-7-13(14(17)9-11)15-8-6-12(10-18-15)16(2,3)4;/h5-9,11-21H,1-4H3;5-6,8-10H,1-4H3;/q2*-1;/i;1D3;.

What are the key properties of 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium?

5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium has a molecular weight of 977.19 g/mol, XLogP of 13.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;7-[2,6-di(propan-2-yl)phenyl]-8-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]purine;iridium is sourced from PubChem (CID 164825614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).