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

C49H51IrN3O-2 — CID 168827513

IUPAC8-[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
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cccc4C(C)C)ccc23)cc1C1CC(C)CC(C)C1.[Ir]
InChIInChI=1S/C37H41N2O.C12H10N.Ir/c1-21(2)27-10-8-11-28(22(3)4)35(27)33-15-14-30-29-12-9-13-31(36(29)40-37(30)39-33)34-19-32(25(7)20-38-34)26-17-23(5)16-24(6)18-26;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-12,14-15,19-24,26H,16-18H2,1-7H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyYUHAEOWIMYOGQS-UHFFFAOYSA-N
MW890.18 g/mol
LogP13.46
Rot. Bonds6

About 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

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 (PubChem CID 168827513) has the molecular formula C49H51IrN3O-2 and a molecular weight of 890.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID168827513
Molecular FormulaC49H51IrN3O-2
Molecular Weight890.18 g/mol
Exact Mass890.37
IUPAC Name8-[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
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cccc4C(C)C)ccc23)cc1C1CC(C)CC(C)C1.[Ir]
InChIInChI=1S/C37H41N2O.C12H10N.Ir/c1-21(2)27-10-8-11-28(22(3)4)35(27)33-15-14-30-29-12-9-13-31(36(29)40-37(30)39-33)34-19-32(25(7)20-38-34)26-17-23(5)16-24(6)18-26;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-12,14-15,19-24,26H,16-18H2,1-7H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyYUHAEOWIMYOGQS-UHFFFAOYSA-N
XLogP13.46
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.18
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
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
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-(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
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
iridium;8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-2-[3-phenyl-2,6-di(propan-2-yl)phenyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 168827677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2nc(-c4c(C(C)C)cccc4C(C)C)ccc23)cc1C1CC(C)CC(C)C1.[Ir].
What is the InChIKey of 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?
The InChIKey is YUHAEOWIMYOGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N2O.C12H10N.Ir/c1-21(2)27-10-8-11-28(22(3)4)35(27)33-15-14-30-29-12-9-13-31(36(29)40-37(30)39-33)34-19-32(25(7)20-38-34)26-17-23(5)16-24(6)18-26;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-12,14-15,19-24,26H,16-18H2,1-7H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 890.18 g/mol, XLogP of 13.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168827513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).