2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C48H32F8IrN2O-2 — CID 165383637

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILESCc1cc(-c2ccc3c(c2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)ccc1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C35H20F8NO.C13H12N.Ir/c1-18-14-20(21-11-13-27-28(15-21)33(38,39)35(42,43)34(40,41)32(27,36)37)10-12-22(18)26-16-29(44-17-19(26)2)25-8-5-7-24-23-6-3-4-9-30(23)45-31(24)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-7,9-17H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyKNAHYABDIMVIOZ-RUHQGNAASA-N
MW1003.03 g/mol
LogP14.03
Rot. Bonds6

About 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 165383637) has the molecular formula C48H32F8IrN2O-2 and a molecular weight of 1003.03 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID165383637
Molecular FormulaC48H32F8IrN2O-2
Molecular Weight1003.03 g/mol
Exact Mass1003.24
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILESCc1cc(-c2ccc3c(c2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)ccc1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir]
InChIInChI=1S/C35H20F8NO.C13H12N.Ir/c1-18-14-20(21-11-13-27-28(15-21)33(38,39)35(42,43)34(40,41)32(27,36)37)10-12-22(18)26-16-29(44-17-19(26)2)25-8-5-7-24-23-6-3-4-9-30(23)45-31(24)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-7,9-17H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyKNAHYABDIMVIOZ-RUHQGNAASA-N
XLogP14.03
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.03
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine with MolForge

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Related Compounds

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6,6'-(4,4'-Di-tert-butyl-5,5'-di(furan-2-yl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
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1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)azepan-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9805022
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3-dihydropyrrol-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9824828
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CID 9911531
1-Cyclohexyl-4-[4-(5-fluoro-2-methyl-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one
CID 9912208
1-Cyclohexyl-4-[5-(5-fluoro-2-methyl-1-benzofuran-7-yl)-2,3,4,7-tetrahydroazepin-1-yl]-2-pyridin-2-ylbutan-1-one
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[6-[2-(5-Ethylpyridin-2-yl)ethoxy]naphthalen-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 165383637) is 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is Cc1cc(-c2ccc3c(c2)C(F)(F)C(F)(F)C(F)(F)C3(F)F)ccc1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[Ir].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is KNAHYABDIMVIOZ-RUHQGNAASA-N. The full InChI is InChI=1S/C35H20F8NO.C13H12N.Ir/c1-18-14-20(21-11-13-27-28(15-21)33(38,39)35(42,43)34(40,41)32(27,36)37)10-12-22(18)26-16-29(44-17-19(26)2)25-8-5-7-24-23-6-3-4-9-30(23)45-31(24)25;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-7,9-17H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
2-(3H-dibenzofuran-3-id-4-yl)-5-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 1003.03 g/mol, XLogP of 14.03, 6 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-methyl-4-[2-methyl-4-(5,5,6,6,7,7,8,8-octafluoronaphthalen-2-yl)phenyl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 165383637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).