2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine

C40H34IrN2O-2 — CID 162708806

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C20H16NO.C20H18N.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-20(2,17-11-7-4-8-12-17)18-13-14-21-19(15-18)16-9-5-3-6-10-16;/h3-7,9-13H,1-2H3;3-9,11-15H,1-2H3;/q2*-1;
InChIKeyISPUNYMKMBQCOX-UHFFFAOYSA-N
MW750.94 g/mol
LogP10.44
Rot. Bonds5

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

2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine (PubChem CID 162708806) has the molecular formula C40H34IrN2O-2 and a molecular weight of 750.94 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
PubChem CID162708806
Molecular FormulaC40H34IrN2O-2
Molecular Weight750.94 g/mol
Exact Mass751.23
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
SMILESCC(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir]
InChIInChI=1S/C20H16NO.C20H18N.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-20(2,17-11-7-4-8-12-17)18-13-14-21-19(15-18)16-9-5-3-6-10-16;/h3-7,9-13H,1-2H3;3-9,11-15H,1-2H3;/q2*-1;
InChIKeyISPUNYMKMBQCOX-UHFFFAOYSA-N
XLogP10.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 510.44
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)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162708497
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
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-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
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
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;tetrakis(4-ethyl-2-phenylpyridine);bis(iridium(3+));methanol
CID 161105608
2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575719
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
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
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 166578041
4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 167425271

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine (CID 162708806) is 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine is CC(C)(c1ccccc1)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?
The InChIKey is ISPUNYMKMBQCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO.C20H18N.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-20(2,17-11-7-4-8-12-17)18-13-14-21-19(15-18)16-9-5-3-6-10-16;/h3-7,9-13H,1-2H3;3-9,11-15H,1-2H3;/q2*-1;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine?
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine has a molecular weight of 750.94 g/mol, XLogP of 10.44, 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-propan-2-ylpyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine is sourced from PubChem (CID 162708806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).