2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine

C101H89FIr5N5O4-5 — CID 158273404

About 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine

2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine (PubChem CID 158273404) has the molecular formula C101H89FIr5N5O4-5 and a molecular weight of 2416.94 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
• PubChem CID: 158273404
• Molecular Formula: C101H89FIr5N5O4-5
• Molecular Weight: 2416.94 g/mol
• Exact Mass: 2419.51
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccnc(-c2[c-]ccc(-c3ccc(F)cc3)c2)c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C24H18N.C20H18N.C19H15FN.C17H14N.C11H8N.2C5H8O2.5Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-13-10-11-21-19(14(13)2)17-5-3-4-16(12-17)15-6-8-18(20)9-7-15;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;3-9,11-15H,1-2H3;3-4,6-12H,1-2H3;3-10H,1-2H3;1-6,8-9H;2*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: GYFFDPAPKXCCIR-UHFFFAOYSA-N
• XLogP: 25.25
• TPSA: 139.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2416.94
LogP ≤ 5	25.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine (CID 158273404) is 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1ccc(-c2[c-]ccc(-c3ccccc3)c2)nc1.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccnc(-c2[c-]ccc(-c3ccc(F)cc3)c2)c1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

The InChIKey is GYFFDPAPKXCCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C20H18N.C19H15FN.C17H14N.C11H8N.2C5H8O2.5Ir/c1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-13-10-11-21-19(14(13)2)17-5-3-4-16(12-17)15-6-8-18(20)9-7-15;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h3-10,12-15H,1-2H3;3-9,11-15H,1-2H3;3-4,6-12H,1-2H3;3-10H,1-2H3;1-6,8-9H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine has a molecular weight of 2416.94 g/mol, XLogP of 25.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine is sourced from PubChem (CID 158273404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).