2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

C100H80F2Ir4N6O5-6 — CID 159229699

IUPAC2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3cc(F)ccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C17H13FN.C17H10NO.C16H11FN.2C11H8N.2C5H8O2.4Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-11-7-12(2)9-14(8-11)17-5-3-13-10-15(18)4-6-16(13)19-17;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;3-8,10H,1-2H3;1-7,9-11H;2-5,7-10H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;/q6*-1;;;;;;
InChIKeyWWIHJSMHGIJGAG-UHFFFAOYSA-N
MW2252.64 g/mol
LogP24.74
Rot. Bonds9

About 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (PubChem CID 159229699) has the molecular formula C100H80F2Ir4N6O5-6 and a molecular weight of 2252.64 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine).

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
PubChem CID159229699
Molecular FormulaC100H80F2Ir4N6O5-6
Molecular Weight2252.64 g/mol
Exact Mass2254.47
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3cc(F)ccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H14N.C17H13FN.C17H10NO.C16H11FN.2C11H8N.2C5H8O2.4Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-11-7-12(2)9-14(8-11)17-5-3-13-10-15(18)4-6-16(13)19-17;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;3-8,10H,1-2H3;1-7,9-11H;2-5,7-10H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;/q6*-1;;;;;;
InChIKeyWWIHJSMHGIJGAG-UHFFFAOYSA-N
XLogP24.74
TPSA165.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002252.64
LogP ≤ 524.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoro-7-methylquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);tetrakis(2-phenylpyridine)
CID 161159552
4,18-di(phenyl)-1,3,19-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;6-fluoro-7-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);bis(2-phenylpyridine);platinum(2+)
CID 159482828
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methylquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);tris(5-methyl-2-phenylpyridine)
CID 160713127
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;2-(3H-dibenzofuran-3-id-4-yl)-4-(4-methylphenyl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(6-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(5-methyl-2-phenylpyridine);2-phenylpyridine
CID 161178166
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);tris(2-(2-methylbenzene-6-id-1-yl)pyridine);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine
CID 158805722
2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
CID 168745315
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
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-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
CID 163539667

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (CID 159229699) is 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine).
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3cc(F)ccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
The InChIKey is WWIHJSMHGIJGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N.C17H13FN.C17H10NO.C16H11FN.2C11H8N.2C5H8O2.4Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-11-7-12(2)9-14(8-11)17-5-3-13-10-15(18)4-6-16(13)19-17;1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h2-10,12-13H,1H3;3-8,10H,1-2H3;1-7,9-11H;2-5,7-10H,1H3;2*1-6,8-9H;2*3,6H,1-2H3;;;;/q6*-1;;;;;;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?
2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) has a molecular weight of 2252.64 g/mol, XLogP of 24.74, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 159229699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).