2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine

C75H70Ir4N4O4-4 — CID 161144340

About 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine

2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine (PubChem CID 161144340) has the molecular formula C75H70Ir4N4O4-4 and a molecular weight of 1860.28 g/mol. Its IUPAC name is 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
• PubChem CID: 161144340
• Molecular Formula: C75H70Ir4N4O4-4
• Molecular Weight: 1860.28 g/mol
• Exact Mass: 1862.39
• IUPAC Name: 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(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-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3ccccc3n2)c(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H18N.2C17H14N.C11H8N.2C5H8O2.4Ir/c1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-12-7-9-15(13(2)11-12)17-10-8-14-5-3-4-6-16(14)18-17;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;;;;/h3-9,11-15H,1-2H3;3-8,10-11H,1-2H3;3-10H,1-2H3;1-6,8-9H;2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: MPGRHQILOYOLCM-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 126.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1860.28
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

The IUPAC name of 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine (CID 161144340) is 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine.

What is the SMILES notation for 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

The canonical SMILES for 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(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-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3ccccc3n2)c(C)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

The InChIKey is MPGRHQILOYOLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N.2C17H14N.C11H8N.2C5H8O2.4Ir/c1-15(2)19-11-12-20(21-14-19)18-10-6-9-17(13-18)16-7-4-3-5-8-16;1-12-7-9-15(13(2)11-12)17-10-8-14-5-3-4-6-16(14)18-17;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;;;;/h3-9,11-15H,1-2H3;3-8,10-11H,1-2H3;3-10H,1-2H3;1-6,8-9H;2*3,6H,1-2H3;;;;/q4*-1;;;;;;.

What are the key properties of 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine?

2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine has a molecular weight of 1860.28 g/mol, XLogP of 18.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine is sourced from PubChem (CID 161144340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).