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

C36H27IrN3O-2 — CID 154590217

IUPACiridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
SMILESCc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C24H17N2O.C12H10N.Ir/c1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-4,6-14H,1-2H3;2-7,9H,1H3;/q2*-1;
InChIKeyPXXPIUMUFKWQAQ-UHFFFAOYSA-N
MW709.85 g/mol
LogP8.98
Rot. Bonds3

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

iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine (PubChem CID 154590217) has the molecular formula C36H27IrN3O-2 and a molecular weight of 709.85 g/mol. Its IUPAC name is iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
PubChem CID154590217
Molecular FormulaC36H27IrN3O-2
Molecular Weight709.85 g/mol
Exact Mass710.18
IUPAC Nameiridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
SMILESCc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C24H17N2O.C12H10N.Ir/c1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-4,6-14H,1-2H3;2-7,9H,1H3;/q2*-1;
InChIKeyPXXPIUMUFKWQAQ-UHFFFAOYSA-N
XLogP8.98
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.85
LogP ≤ 58.98
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

iridium;2-methyl-8-(4-quinolin-6-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779388
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
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
iridium;2-methyl-8-[4-(5-methylquinolin-6-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779152
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;iridium;2-phenylpyridine
CID 162503281
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
8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 176778862
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
4-[4-(2,2-dimethylpropyl)phenyl]-2-phenylpyridine;iridium;3-methyl-10-pyridin-2-yl-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522494
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-8-[4-(1-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 176778801
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

Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine?
The IUPAC name of iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine (CID 154590217) is iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine.
What is the SMILES notation for iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine?
The canonical SMILES for iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine is Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine?
The InChIKey is PXXPIUMUFKWQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2O.C12H10N.Ir/c1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-4,6-14H,1-2H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine?
iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine has a molecular weight of 709.85 g/mol, XLogP of 8.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine is sourced from PubChem (CID 154590217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).