2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine

C30H22IrN2O-2 — CID 155625049

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C18H12NO.C12H10N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-11H,1H3;2-7,9H,1H3;/q2*-1;
InChIKeyPRCWVALVCPHEQR-UHFFFAOYSA-N
MW618.74 g/mol
LogP7.61
Rot. Bonds2

About 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine (PubChem CID 155625049) has the molecular formula C30H22IrN2O-2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
PubChem CID155625049
Molecular FormulaC30H22IrN2O-2
Molecular Weight618.74 g/mol
Exact Mass619.14
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C18H12NO.C12H10N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-11H,1H3;2-7,9H,1H3;/q2*-1;
InChIKeyPRCWVALVCPHEQR-UHFFFAOYSA-N
XLogP7.61
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 57.61
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(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
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
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;1-methanidyl-2-methyl-6-phenylpyridin-1-ium;2-methyl-6-phenylpyridine
CID 170925073
iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-6-phenylpyridine
CID 154590217
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;pentakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158812599
2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)pyridine;2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-4-methylpyridine;tris(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);pentakis(iridium);bis(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159130652
2-(3-dibenzofuran-4-ylbenzene-6-id-1-yl)-4-methylpyridine;bis(2-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)pyridine);tris(iridium);bis(2-methyl-6-phenylpyridine);3-methyl-2-phenylpyridine
CID 158903165
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine (CID 155625049) is 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine is Cc1cccc(-c2[c-]cccc2)n1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine?
The InChIKey is PRCWVALVCPHEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C12H10N.Ir/c1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h2-6,8-11H,1H3;2-7,9H,1H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine?
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine has a molecular weight of 618.74 g/mol, XLogP of 7.61, 2 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)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine is sourced from PubChem (CID 155625049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).