tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)

C57H42IrN3O3 — CID 171576807

IUPACtris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
SMILESCCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C19H14NO.Ir/c3*1-2-13-10-11-14(16-8-5-6-12-20-16)19-18(13)15-7-3-4-9-17(15)21-19;/h3*3-10,12H,2H2,1H3;/q3*-1;+3
InChIKeyLSQQQTYPFWZSHW-UHFFFAOYSA-N
MW1009.20 g/mol
LogP15.03
Rot. Bonds6

About tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)

tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) (PubChem CID 171576807) has the molecular formula C57H42IrN3O3 and a molecular weight of 1009.20 g/mol. Its IUPAC name is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
PubChem CID171576807
Molecular FormulaC57H42IrN3O3
Molecular Weight1009.20 g/mol
Exact Mass1009.29
IUPAC Nametris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)
SMILESCCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C19H14NO.Ir/c3*1-2-13-10-11-14(16-8-5-6-12-20-16)19-18(13)15-7-3-4-9-17(15)21-19;/h3*3-10,12H,2H2,1H3;/q3*-1;+3
InChIKeyLSQQQTYPFWZSHW-UHFFFAOYSA-N
XLogP15.03
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.20
LogP ≤ 515.03
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-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
iridium;2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 166577541
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710192
2-(1-butan-2-yldibenzofuran-4-yl)pyridine
CID 171576764
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
2-dibenzofuran-4-ylpyridine
CID 59500175
2-(3-methyldibenzofuran-4-yl)pyridine
CID 118074682
1-ethyl-4-methoxydibenzofuran
CID 91030787
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162708197
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 177279388
2-(3H-dibenzofuran-3-id-4-yl)pyridine;diphenylphosphorylbenzene;iridium
CID 164702147
iridium;trimethyl-[4-[4-(2,2,5,5-tetramethylcyclopentyl)-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164797041

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
The IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) (CID 171576807) is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+).
What is the SMILES notation for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
The canonical SMILES for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) is CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccccn2)c2oc3ccccc3c12.[Ir+3].
What is the InChIKey of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
The InChIKey is LSQQQTYPFWZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H14NO.Ir/c3*1-2-13-10-11-14(16-8-5-6-12-20-16)19-18(13)15-7-3-4-9-17(15)21-19;/h3*3-10,12H,2H2,1H3;/q3*-1;+3.
What are the key properties of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+)?
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) has a molecular weight of 1009.20 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+) is sourced from PubChem (CID 171576807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).