8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine

C34H23FIrN3O- — CID 162503281

IUPAC8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)cccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H15FN2O.C11H8N.Ir/c1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13H,1H3;1-6,8-9H;/q;-1;
InChIKeyVODPQIJDQYRDGW-UHFFFAOYSA-N
MW700.79 g/mol
LogP8.70
Rot. Bonds3

About 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine

8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine (PubChem CID 162503281) has the molecular formula C34H23FIrN3O- and a molecular weight of 700.79 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
PubChem CID162503281
Molecular FormulaC34H23FIrN3O-
Molecular Weight700.79 g/mol
Exact Mass701.15
IUPAC Name8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)cccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H15FN2O.C11H8N.Ir/c1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13H,1H3;1-6,8-9H;/q;-1;
InChIKeyVODPQIJDQYRDGW-UHFFFAOYSA-N
XLogP8.70
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 58.70
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

8-[4-(3-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 90121582
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid
CID 157486324
iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
CID 154590217
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;tris(2-[4-(2-methylpropyl)benzene-6-id-1-yl]pyridine);trifluoromethanesulfonic acid
CID 160742211
iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779388
8-[4-(3-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;pentakis(iridium);2-methyl-6-phenylpyridine;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);bis(4-phenyl-2-phenylpyridine);bis(2-phenylpyridine);2-phenyl-4-[4-(trideuteriomethyl)phenyl]pyridine
CID 157265075
2-methyl-8-[4-(4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778940
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779152
8-[4-(2,3-difluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 90121594
2-methyl-8-[4-(3-propan-2-ylphenyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 90121498
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112
iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779542

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?
The IUPAC name of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine (CID 162503281) is 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)cccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?
The InChIKey is VODPQIJDQYRDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O.C11H8N.Ir/c1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13H,1H3;1-6,8-9H;/q;-1;.
What are the key properties of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine?
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine has a molecular weight of 700.79 g/mol, XLogP of 8.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 162503281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).