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

C47H36IrN4O-2 — CID 176779118

IUPAC8-[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
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc5nc(-c6c(C)cccc6C)ccc5c4C)c(C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H28N3O.C11H8N.Ir/c1-20-8-6-9-21(2)34(20)32-17-15-26-24(5)25(14-16-31(26)39-32)30-18-33(37-19-22(30)3)29-11-7-10-27-28-13-12-23(4)38-36(28)40-35(27)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-19H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyMVWKYNKIOOMSGN-UHFFFAOYSA-N
MW865.05 g/mol
LogP11.81
Rot. Bonds4

About 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

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 (PubChem CID 176779118) has the molecular formula C47H36IrN4O-2 and a molecular weight of 865.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID176779118
Molecular FormulaC47H36IrN4O-2
Molecular Weight865.05 g/mol
Exact Mass865.25
IUPAC Name8-[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
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccc5nc(-c6c(C)cccc6C)ccc5c4C)c(C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H28N3O.C11H8N.Ir/c1-20-8-6-9-21(2)34(20)32-17-15-26-24(5)25(14-16-31(26)39-32)30-18-33(37-19-22(30)3)29-11-7-10-27-28-13-12-23(4)38-36(28)40-35(27)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-19H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyMVWKYNKIOOMSGN-UHFFFAOYSA-N
XLogP11.81
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
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-cyclohexyl-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168827930
4,5-dimethyl-2-(4-methyl-3-phenylbenzene-6-id-1-yl)pyridine;8-[4-[2-(2,6-dimethylphenyl)-5-methylquinolin-6-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176779370
iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
CID 176779378
8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828132
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-[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-dimethyl-3-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168827968
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc5nc(-c6c(C)cccc6C)ccc5c4C)c(C)cn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is MVWKYNKIOOMSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N3O.C11H8N.Ir/c1-20-8-6-9-21(2)34(20)32-17-15-26-24(5)25(14-16-31(26)39-32)30-18-33(37-19-22(30)3)29-11-7-10-27-28-13-12-23(4)38-36(28)40-35(27)29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-10,12-19H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 865.05 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176779118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).