6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine

C36H26IrN6O-2 — CID 164826433

IUPAC6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine
SMILES[2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4nnncc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H18N5O.C11H8N.Ir/c1-15(2)16-11-12-18-19-9-6-10-20(23(19)31-22(18)13-16)25-27-24-21(14-26-29-28-24)30(25)17-7-4-3-5-8-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-15H,1-2H3;1-6,8-9H;/q2*-1;/i15D;;
InChIKeyCHHAZKCGSJGEPX-BSRYWEDOSA-N
MW751.87 g/mol
LogP8.25
Rot. Bonds4

About 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine

6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine (PubChem CID 164826433) has the molecular formula C36H26IrN6O-2 and a molecular weight of 751.87 g/mol. Its IUPAC name is 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine
PubChem CID164826433
Molecular FormulaC36H26IrN6O-2
Molecular Weight751.87 g/mol
Exact Mass752.19
IUPAC Name6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine
SMILES[2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4nnncc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H18N5O.C11H8N.Ir/c1-15(2)16-11-12-18-19-9-6-10-20(23(19)31-22(18)13-16)25-27-24-21(14-26-29-28-24)30(25)17-7-4-3-5-8-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-15H,1-2H3;1-6,8-9H;/q2*-1;/i15D;;
InChIKeyCHHAZKCGSJGEPX-BSRYWEDOSA-N
XLogP8.25
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.87
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-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]-3-phenylimidazo[4,5-b]pyrazine;iridium;2-phenylpyridine
CID 164825816
2-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-3-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824839
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
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine;iridium;2-phenylpyridine
CID 164827018
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-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]quinoline;iridium;2-phenylpyridine
CID 164824770
iridium;2-phenylpyridine;trimethyl-[6-(7-methyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]silane
CID 164826121
5-tert-butyl-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825646
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164826646
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
iridium;2-methyl-8-(5-phenylimidazo[4,5-e]tetrazin-6-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164827363

Frequently Asked Questions

What is the IUPAC name of 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine?
The IUPAC name of 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine (CID 164826433) is 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine.
What is the SMILES notation for 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine?
The canonical SMILES for 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine is [2H]C(C)(C)c1ccc2c(c1)oc1c(-c3nc4nnncc4n3-c3ccccc3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine?
The InChIKey is CHHAZKCGSJGEPX-BSRYWEDOSA-N. The full InChI is InChI=1S/C25H18N5O.C11H8N.Ir/c1-15(2)16-11-12-18-19-9-6-10-20(23(19)31-22(18)13-16)25-27-24-21(14-26-29-28-24)30(25)17-7-4-3-5-8-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-15H,1-2H3;1-6,8-9H;/q2*-1;/i15D;;.
What are the key properties of 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine?
6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine has a molecular weight of 751.87 g/mol, XLogP of 8.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(2-deuteriopropan-2-yl)-3H-dibenzofuran-3-id-4-yl]-5-phenylimidazo[4,5-d]triazine;iridium;2-phenylpyridine is sourced from PubChem (CID 164826433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).