2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C38H30IrN2O-2 — CID 162708497

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H20NO.C12H10N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-27-23(17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-12,14-17H,1-2H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyPBCBQCVBGGDXOX-ICMJTWPQSA-N
MW725.91 g/mol
LogP9.63
Rot. Bonds5

About 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 162708497) has the molecular formula C38H30IrN2O-2 and a molecular weight of 725.91 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID162708497
Molecular FormulaC38H30IrN2O-2
Molecular Weight725.91 g/mol
Exact Mass726.22
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C26H20NO.C12H10N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-27-23(17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-12,14-17H,1-2H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyPBCBQCVBGGDXOX-ICMJTWPQSA-N
XLogP9.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.91
LogP ≤ 59.63
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

iridium;2-(9H-naphtho[2,1-b][1]benzofuran-9-id-8-yl)-4-(2-phenylpropan-2-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707327
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162708806
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)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;trimethyl-[6-(4-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-2-yl]silane
CID 155608842
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162710240
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
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 162708497) is 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)(c1ccccc1)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is PBCBQCVBGGDXOX-ICMJTWPQSA-N. The full InChI is InChI=1S/C26H20NO.C12H10N.Ir/c1-26(2,18-9-4-3-5-10-18)19-15-16-27-23(17-19)22-13-8-12-21-20-11-6-7-14-24(20)28-25(21)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-12,14-17H,1-2H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 725.91 g/mol, XLogP of 9.63, 5 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-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162708497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).