2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine

C33H28IrN2O-2 — CID 164797600

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
SMILESCc1cc(-c2[c-]cccc2)ncc1C(C)C.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.[Ir]
InChIInChI=1S/C18H12NO.C15H16N.Ir/c1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-11(2)14-10-16-15(9-12(14)3)13-7-5-4-6-8-13;/h2-6,8-11H,1H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyAVAVKPQZZOLLIA-UHFFFAOYSA-N
MW660.82 g/mol
LogP8.73
Rot. Bonds3

About 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine (PubChem CID 164797600) has the molecular formula C33H28IrN2O-2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
PubChem CID164797600
Molecular FormulaC33H28IrN2O-2
Molecular Weight660.82 g/mol
Exact Mass661.18
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
SMILESCc1cc(-c2[c-]cccc2)ncc1C(C)C.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.[Ir]
InChIInChI=1S/C18H12NO.C15H16N.Ir/c1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-11(2)14-10-16-15(9-12(14)3)13-7-5-4-6-8-13;/h2-6,8-11H,1H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyAVAVKPQZZOLLIA-UHFFFAOYSA-N
XLogP8.73
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 58.73
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-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
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
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
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
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;tetrakis(iridium);tetrakis(4-methyl-5-phenyl-2-phenylpyridine)
CID 162181234
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)
CID 160886554
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);iridium;iridium(3+);methanol
CID 159538148
iridium;2-phenyl-5-propan-2-ylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-1-yl]silane
CID 155608708

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine (CID 164797600) is 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine is Cc1cc(-c2[c-]cccc2)ncc1C(C)C.Cc1ccc(-c2[c-]ccc3c2oc2ccccc23)nc1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine?
The InChIKey is AVAVKPQZZOLLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C15H16N.Ir/c1-12-9-10-16(19-11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-11(2)14-10-16-15(9-12(14)3)13-7-5-4-6-8-13;/h2-6,8-11H,1H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine?
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine has a molecular weight of 660.82 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine is sourced from PubChem (CID 164797600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).