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

C44H43IrN3O-2 — CID 168827889

IUPAC8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C(C(C)C)C(C)C.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H33N2O.C12H10N.Ir/c1-18(2)29(19(3)4)26-17-33-28(16-22(26)7)25-13-9-12-23-24-14-15-27(34-32(24)35-31(23)25)30-20(5)10-8-11-21(30)6;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-12,14-19,29H,1-7H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVGVVCMMRHHCETQ-UHFFFAOYSA-N
MW822.06 g/mol
LogP11.69
Rot. Bonds6

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

8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (PubChem CID 168827889) has the molecular formula C44H43IrN3O-2 and a molecular weight of 822.06 g/mol. Its IUPAC name is 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
PubChem CID168827889
Molecular FormulaC44H43IrN3O-2
Molecular Weight822.06 g/mol
Exact Mass822.30
IUPAC Name8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
SMILESCc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C(C(C)C)C(C)C.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C32H33N2O.C12H10N.Ir/c1-18(2)29(19(3)4)26-17-33-28(16-22(26)7)25-13-9-12-23-24-14-15-27(34-32(24)35-31(23)25)30-20(5)10-8-11-21(30)6;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-12,14-19,29H,1-7H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyVGVVCMMRHHCETQ-UHFFFAOYSA-N
XLogP11.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.06
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828017
2-(2,6-dimethylphenyl)-8-(5-ethyl-4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168827816
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
8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-[2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168827981
8-[4-(3,5-dimethylcyclohexyl)-5-methyl-2-pyridinyl]-2-[2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168827513
8-(4-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168827930
8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-5-methyl-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176779118
2-(2,6-dimethylphenyl)-8-[5-(2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828015
iridium;2-methyl-8-[5-methyl-4-(6-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-methyl-2-phenylpyridine
CID 176779523
2-(2,6-dimethylphenyl)-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 155610932
8-(4-tert-butyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168827880
2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 154591082

Frequently Asked Questions

What is the IUPAC name of 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine (CID 168827889) is 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is Cc1cc(-c2[c-]ccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C(C(C)C)C(C)C.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
The InChIKey is VGVVCMMRHHCETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N2O.C12H10N.Ir/c1-18(2)29(19(3)4)26-17-33-28(16-22(26)7)25-13-9-12-23-24-14-15-27(34-32(24)35-31(23)25)30-20(5)10-8-11-21(30)6;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-12,14-19,29H,1-7H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine?
8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine has a molecular weight of 822.06 g/mol, XLogP of 11.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(2,4-dimethylpentan-3-yl)-4-methyl-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168827889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).