2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine

C37H27IrN5O-2 — CID 164825816

IUPAC2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine
SMILES[2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4nccnc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H19N4O.C11H8N.Ir/c1-16(2)17-11-12-19-20-9-6-10-21(23(20)31-22(19)15-17)25-29-24-26(28-14-13-27-24)30(25)18-7-4-3-5-8-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-16H,1-2H3;1-6,8-9H;/q2*-1;/i16D;;
InChIKeyYAQOMYKESKLXJT-DGSKOHBNSA-N
MW750.88 g/mol
LogP8.85
Rot. Bonds4

About 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine

2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine (PubChem CID 164825816) has the molecular formula C37H27IrN5O-2 and a molecular weight of 750.88 g/mol. Its IUPAC name is 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine
PubChem CID164825816
Molecular FormulaC37H27IrN5O-2
Molecular Weight750.88 g/mol
Exact Mass751.19
IUPAC Name2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine
SMILES[2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4nccnc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H19N4O.C11H8N.Ir/c1-16(2)17-11-12-19-20-9-6-10-21(23(20)31-22(19)15-17)25-29-24-26(28-14-13-27-24)30(25)18-7-4-3-5-8-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-16H,1-2H3;1-6,8-9H;/q2*-1;/i16D;;
InChIKeyYAQOMYKESKLXJT-DGSKOHBNSA-N
XLogP8.85
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824839
6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine
CID 164826433
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164826366
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-4-methyl-1-phenylimidazo[4,5-c]quinoline;iridium;2-phenylpyridine
CID 164827106
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
iridium;2-phenylpyridine;trimethyl-[6-(3-phenylimidazo[4,5-b]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]germane
CID 164826362
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-5-methyl-3-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826899
2-(3H-dibenzofuran-3-id-4-yl)-3,5-diphenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825468
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-3-phenylimidazo[4,5-c]cinnoline;iridium;2-phenylpyridine
CID 164826269
5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826330
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824770
5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825646

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine?
The IUPAC name of 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine (CID 164825816) is 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine?
The canonical SMILES for 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine is [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4nccnc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine?
The InChIKey is YAQOMYKESKLXJT-DGSKOHBNSA-N. The full InChI is InChI=1S/C26H19N4O.C11H8N.Ir/c1-16(2)17-11-12-19-20-9-6-10-21(23(20)31-22(19)15-17)25-29-24-26(28-14-13-27-24)30(25)18-7-4-3-5-8-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-16H,1-2H3;1-6,8-9H;/q2*-1;/i16D;;.
What are the key properties of 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine?
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine has a molecular weight of 750.88 g/mol, XLogP of 8.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine is sourced from PubChem (CID 164825816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).