5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine

C39H29FIrN4O-2 — CID 164825646

IUPAC5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2c(n1)nc(-c1[c-]ccc3c1oc1cc(F)ccc13)n2-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H21FN3O.C11H8N.Ir/c1-28(2,3)24-15-14-22-26(30-24)31-27(32(22)18-8-5-4-6-9-18)21-11-7-10-20-19-13-12-17(29)16-23(19)33-25(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-16H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyLCAZFFXCXYVHMD-UHFFFAOYSA-N
MW780.90 g/mol
LogP9.77
Rot. Bonds3

About 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine

5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine (PubChem CID 164825646) has the molecular formula C39H29FIrN4O-2 and a molecular weight of 780.90 g/mol. Its IUPAC name is 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
PubChem CID164825646
Molecular FormulaC39H29FIrN4O-2
Molecular Weight780.90 g/mol
Exact Mass781.20
IUPAC Name5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
SMILESCC(C)(C)c1ccc2c(n1)nc(-c1[c-]ccc3c1oc1cc(F)ccc13)n2-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H21FN3O.C11H8N.Ir/c1-28(2,3)24-15-14-22-26(30-24)31-27(32(22)18-8-5-4-6-9-18)21-11-7-10-20-19-13-12-17(29)16-23(19)33-25(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-16H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyLCAZFFXCXYVHMD-UHFFFAOYSA-N
XLogP9.77
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.90
LogP ≤ 59.77
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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Related Compounds

2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824770
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164827018
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-5-methyl-3-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826899
5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826330
6-tert-butyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164827238
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-phenylimidazo[4,5-c]cinnoline;iridium;2-phenylpyridine
CID 164826269
iridium;2-methyl-8-(1-phenylimidazo[4,5-b]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164825325
[6-(4-tert-butyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]-trimethylsilane;iridium;2-phenylpyridine
CID 164824881
iridium;2-phenylpyridine;trimethyl-[6-(7-methyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164826121
6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine
CID 164826433
iridium;2-phenylpyridine;trimethyl-[6-(7-phenylimidazo[4,5-e][1,2,4]triazin-6-yl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164825208
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine
CID 164825816

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine (CID 164825646) is 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine is CC(C)(C)c1ccc2c(n1)nc(-c1[c-]ccc3c1oc1cc(F)ccc13)n2-c1ccccc1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
The InChIKey is LCAZFFXCXYVHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN3O.C11H8N.Ir/c1-28(2,3)24-15-14-22-26(30-24)31-27(32(22)18-8-5-4-6-9-18)21-11-7-10-20-19-13-12-17(29)16-23(19)33-25(20)21;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-16H,1-3H3;1-6,8-9H;/q2*-1;.
What are the key properties of 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine?
5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine has a molecular weight of 780.90 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 164825646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).