iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide

C32H21IrN3O-2 — CID 172522979

IUPACiridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
SMILES[2H]C([2H])([2H])c1cc2ccc3c4cc[c-]c(-c5ccccn5)c4oc3c2cn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H13N2O.C11H8N.Ir/c1-13-11-14-8-9-16-15-5-4-6-17(19-7-2-3-10-22-19)20(15)24-21(16)18(14)12-23-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-12H,1H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyYOPGWCUYJOCHAI-GXXYEPOPSA-N
MW658.78 g/mol
LogP7.85
Rot. Bonds3

About iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide

iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide (PubChem CID 172522979) has the molecular formula C32H21IrN3O-2 and a molecular weight of 658.78 g/mol. Its IUPAC name is iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
PubChem CID172522979
Molecular FormulaC32H21IrN3O-2
Molecular Weight658.78 g/mol
Exact Mass659.15
IUPAC Nameiridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
SMILES[2H]C([2H])([2H])c1cc2ccc3c4cc[c-]c(-c5ccccn5)c4oc3c2cn1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H13N2O.C11H8N.Ir/c1-13-11-14-8-9-16-15-5-4-6-17(19-7-2-3-10-22-19)20(15)24-21(16)18(14)12-23-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-12H,1H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyYOPGWCUYJOCHAI-GXXYEPOPSA-N
XLogP7.85
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803
4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-(trideuteriomethyl)-10-[5-(trideuteriomethyl)-2-pyridinyl]-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide
CID 172522504
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
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
iridium;2-phenylpyridine;8-(6,7,8,9-tetrahydro-[1]benzothiolo[3,2-c]pyridin-3-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828653
2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464747
CID 169040331
CID 169040331
8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828941
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522654
iridium;6-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-3-phenylimidazo[4,5-c]pyridine;2-phenylpyridine
CID 164824410
8-(2,3-dimethylthieno[2,3-c]pyridin-7-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828921

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?
The IUPAC name of iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide (CID 172522979) is iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide.
What is the SMILES notation for iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?
The canonical SMILES for iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide is [2H]C([2H])([2H])c1cc2ccc3c4cc[c-]c(-c5ccccn5)c4oc3c2cn1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?
The InChIKey is YOPGWCUYJOCHAI-GXXYEPOPSA-N. The full InChI is InChI=1S/C21H13N2O.C11H8N.Ir/c1-13-11-14-8-9-16-15-5-4-6-17(19-7-2-3-10-22-19)20(15)24-21(16)18(14)12-23-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-5,7-12H,1H3;1-6,8-9H;/q2*-1;/i1D3;;.
What are the key properties of iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide?
iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide has a molecular weight of 658.78 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide is sourced from PubChem (CID 172522979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).