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

C47H47IrN3O-2 — CID 168827981

IUPAC8-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cccc4C(C)C)ccc23)cc1C1CCCCC1.[Ir]
InChIInChI=1S/C35H37N2O.C12H10N.Ir/c1-21(2)25-13-9-14-26(22(3)4)33(25)31-18-17-28-27-15-10-16-29(34(27)38-35(28)37-31)32-19-30(23(5)20-36-32)24-11-7-6-8-12-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-10,13-15,17-22,24H,6-8,11-12H2,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyOJFCUWODHZOUBC-UHFFFAOYSA-N
MW862.13 g/mol
LogP12.97
Rot. Bonds6

About 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

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 (PubChem CID 168827981) has the molecular formula C47H47IrN3O-2 and a molecular weight of 862.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID168827981
Molecular FormulaC47H47IrN3O-2
Molecular Weight862.13 g/mol
Exact Mass862.34
IUPAC Name8-(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
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cccc4C(C)C)ccc23)cc1C1CCCCC1.[Ir]
InChIInChI=1S/C35H37N2O.C12H10N.Ir/c1-21(2)25-13-9-14-26(22(3)4)33(25)31-18-17-28-27-15-10-16-29(34(27)38-35(28)37-31)32-19-30(23(5)20-36-32)24-11-7-6-8-12-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-10,13-15,17-22,24H,6-8,11-12H2,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyOJFCUWODHZOUBC-UHFFFAOYSA-N
XLogP12.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.13
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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
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-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
8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828401
8-[4-(1-deuteriocyclopentyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(3-deuteriopentan-3-yl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);methane;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 158178637
[6-(5-cyclohexyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
CID 155608882
8-(2,3-dimethylthieno[2,3-b]pyridin-6-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828899

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cccc4C(C)C)ccc23)cc1C1CCCCC1.[Ir].
What is the InChIKey of 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?
The InChIKey is OJFCUWODHZOUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2O.C12H10N.Ir/c1-21(2)25-13-9-14-26(22(3)4)33(25)31-18-17-28-27-15-10-16-29(34(27)38-35(28)37-31)32-19-30(23(5)20-36-32)24-11-7-6-8-12-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h9-10,13-15,17-22,24H,6-8,11-12H2,1-5H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 862.13 g/mol, XLogP of 12.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168827981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).