2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine

C32H26IrN2O-2 — CID 167425258

IUPAC2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine
SMILESCc1[c-]c(-c2cc(C)c(C)cn2)c2oc3ccc(C)cc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H18NO.C11H8N.Ir/c1-12-5-6-20-16(7-12)17-8-13(2)9-18(21(17)23-20)19-10-14(3)15(4)11-22-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyPWPOAXBRYKGUNY-UHFFFAOYSA-N
MW646.79 g/mol
LogP8.23
Rot. Bonds2

About 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine

2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine (PubChem CID 167425258) has the molecular formula C32H26IrN2O-2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine
PubChem CID167425258
Molecular FormulaC32H26IrN2O-2
Molecular Weight646.79 g/mol
Exact Mass647.17
IUPAC Name2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine
SMILESCc1[c-]c(-c2cc(C)c(C)cn2)c2oc3ccc(C)cc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H18NO.C11H8N.Ir/c1-12-5-6-20-16(7-12)17-8-13(2)9-18(21(17)23-20)19-10-14(3)15(4)11-22-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyPWPOAXBRYKGUNY-UHFFFAOYSA-N
XLogP8.23
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;pentakis(iridium);pentakis(2-(4-methylbenzene-6-id-1-yl)pyridine);2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(2-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 159709710
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(2-phenyl-1-propan-2-ylimidazole)
CID 159903502
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829554
tetrakis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 160684487
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(1-methyl-2-phenylbenzimidazole)
CID 161388661
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
4,5-dimethyl-2-(4-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506775

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine (CID 167425258) is 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine is Cc1[c-]c(-c2cc(C)c(C)cn2)c2oc3ccc(C)cc3c2c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine?
The InChIKey is PWPOAXBRYKGUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO.C11H8N.Ir/c1-12-5-6-20-16(7-12)17-8-13(2)9-18(21(17)23-20)19-10-14(3)15(4)11-22-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-11H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine?
2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine has a molecular weight of 646.79 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 167425258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).