[3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone

C96H79FIr4N4O11-4 — CID 162086395

About [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone

[3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone (PubChem CID 162086395) has the molecular formula C96H79FIr4N4O11-4 and a molecular weight of 2252.57 g/mol. Its IUPAC name is [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone
• PubChem CID: 162086395
• Molecular Formula: C96H79FIr4N4O11-4
• Molecular Weight: 2252.57 g/mol
• Exact Mass: 2254.43
• IUPAC Name: [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C(=O)c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccnc(-c2[c-]ccc(C(=O)c3ccccc3)c2)c1.O=C(c1ccccc1)c1cc(-c2ccccn2)[c-]cc1F.O=C(c1ccccc1)c1cc[c-]c(-c2cc(C(=O)c3ccccc3)ccn2)c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C25H16NO2.2C19H14NO.C18H11FNO.3C5H8O2.4Ir/c27-24(18-8-3-1-4-9-18)21-13-7-12-20(16-21)23-17-22(14-15-26-23)25(28)19-10-5-2-6-11-19;1-14-6-4-8-16(12-14)19(21)17-9-5-7-15(13-17)18-10-2-3-11-20-18;1-14-10-11-20-18(12-14)16-8-5-9-17(13-16)19(21)15-6-3-2-4-7-15;19-16-10-9-14(17-8-4-5-11-20-17)12-15(16)18(21)13-6-2-1-3-7-13;3*1-4(6)3-5(2)7;;;;/h1-11,13-17H;2-6,8-13H,1H3;2-7,9-13H,1H3;1-8,10-12H;3*3,6H,1-2H3;;;;/q4*-1
• InChIKey: WHZDHQGKEZQRRY-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 248.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.57
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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 [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone?

The IUPAC name of [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone (CID 162086395) is [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone.

What is the SMILES notation for [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone?

The canonical SMILES for [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cccc(C(=O)c2cc[c-]c(-c3ccccn3)c2)c1.Cc1ccnc(-c2[c-]ccc(C(=O)c3ccccc3)c2)c1.O=C(c1ccccc1)c1cc(-c2ccccn2)[c-]cc1F.O=C(c1ccccc1)c1cc[c-]c(-c2cc(C(=O)c3ccccc3)ccn2)c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone?

The InChIKey is WHZDHQGKEZQRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16NO2.2C19H14NO.C18H11FNO.3C5H8O2.4Ir/c27-24(18-8-3-1-4-9-18)21-13-7-12-20(16-21)23-17-22(14-15-26-23)25(28)19-10-5-2-6-11-19;1-14-6-4-8-16(12-14)19(21)17-9-5-7-15(13-17)18-10-2-3-11-20-18;1-14-10-11-20-18(12-14)16-8-5-9-17(13-16)19(21)15-6-3-2-4-7-15;19-16-10-9-14(17-8-4-5-11-20-17)12-15(16)18(21)13-6-2-1-3-7-13;3*1-4(6)3-5(2)7;;;;/h1-11,13-17H;2-6,8-13H,1H3;2-7,9-13H,1H3;1-8,10-12H;3*3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone?

[3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone has a molecular weight of 2252.57 g/mol, XLogP of 20.21, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-benzoyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone;(2-fluoro-5-pyridin-2-ylbenzene-4-id-1-yl)-phenylmethanone;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);(3-methylphenyl)-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone;[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-phenylmethanone is sourced from PubChem (CID 162086395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).