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2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine

C41H37IrN3O-2 — CID 168827885

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1CC(C)C.[Ir]
InChIInChI=1S/C29H27N2O.C12H10N.Ir/c1-17(2)14-21-15-26(30-16-20(21)5)24-11-7-10-22-23-12-13-25(31-29(23)32-28(22)24)27-18(3)8-6-9-19(27)4;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-13,15-17H,14H2,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVTCLDMPISGFYJZ-UHFFFAOYSA-N
MW779.98 g/mol
LogP10.49
Rot. Bonds5

About 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine

2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 168827885) has the molecular formula C41H37IrN3O-2 and a molecular weight of 779.98 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
PubChem CID168827885
Molecular FormulaC41H37IrN3O-2
Molecular Weight779.98 g/mol
Exact Mass780.26
IUPAC Name2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1CC(C)C.[Ir]
InChIInChI=1S/C29H27N2O.C12H10N.Ir/c1-17(2)14-21-15-26(30-16-20(21)5)24-11-7-10-22-23-12-13-25(31-29(23)32-28(22)24)27-18(3)8-6-9-19(27)4;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-13,15-17H,14H2,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVTCLDMPISGFYJZ-UHFFFAOYSA-N
XLogP10.49
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 510.49
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (CID 168827885) is 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)cc1CC(C)C.[Ir].
What is the InChIKey of 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
The InChIKey is VTCLDMPISGFYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N2O.C12H10N.Ir/c1-17(2)14-21-15-26(30-16-20(21)5)24-11-7-10-22-23-12-13-25(31-29(23)32-28(22)24)27-18(3)8-6-9-19(27)4;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-10,12-13,15-17H,14H2,1-5H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine has a molecular weight of 779.98 g/mol, XLogP of 10.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-8-[5-methyl-4-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168827885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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