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)

C159H124F2Ir6N10O6-10 — CID 161159552

About 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)

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) (PubChem CID 161159552) has the molecular formula C159H124F2Ir6N10O6-10 and a molecular weight of 3462.10 g/mol. Its IUPAC name is 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).

Molecular Properties

• Compound Name: 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)
• PubChem CID: 161159552
• Molecular Formula: C159H124F2Ir6N10O6-10
• Molecular Weight: 3462.10 g/mol
• Exact Mass: 3464.75
• IUPAC Name: 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)
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3cc(F)c(C)cc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C18H15FN.C18H12NO.2C18H14N.C17H10NO.C16H11FN.4C11H8N.2C5H8O2.6Ir/c1-11-6-12(2)8-15(7-11)17-5-4-14-10-16(19)13(3)9-18(14)20-17;1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;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;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;;/h4-7,9-10H,1-3H3;2-6,8-11H,1H3;2*2-10,12-13H,1H3;1-7,9-11H;2-5,7-10H,1H3;4*1-6,8-9H;2*3,6H,1-2H3;;;;;;/q10*-1
• InChIKey: DHTIBEOBBCQAKU-UHFFFAOYSA-N
• XLogP: 39.42
• TPSA: 229.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3462.10
LogP ≤ 5	39.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 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)?

The IUPAC name of 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) is 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).

What is the SMILES notation for 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)?

The canonical SMILES for 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) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3cc(F)c(C)cc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 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)?

The InChIKey is DHTIBEOBBCQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN.C18H12NO.2C18H14N.C17H10NO.C16H11FN.4C11H8N.2C5H8O2.6Ir/c1-11-6-12(2)8-15(7-11)17-5-4-14-10-16(19)13(3)9-18(14)20-17;1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;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;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;;/h4-7,9-10H,1-3H3;2-6,8-11H,1H3;2*2-10,12-13H,1H3;1-7,9-11H;2-5,7-10H,1H3;4*1-6,8-9H;2*3,6H,1-2H3;;;;;;/q10*-1;;;;;;;;.

What are the key properties of 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)?

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) has a molecular weight of 3462.10 g/mol, XLogP of 39.42, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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) is sourced from PubChem (CID 161159552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).