4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)

C104H74F2Ir4N8O8-4 — CID 158103429

About 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)

4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid) (PubChem CID 158103429) has the molecular formula C104H74F2Ir4N8O8-4 and a molecular weight of 2370.65 g/mol. Its IUPAC name is 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)
• PubChem CID: 158103429
• Molecular Formula: C104H74F2Ir4N8O8-4
• Molecular Weight: 2370.65 g/mol
• Exact Mass: 2372.41
• IUPAC Name: 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)
• SMILES: Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(C)c1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccnc(C(=O)O)c1.Fc1c[c-]c(-c2nccc3c2ccc2ccccc23)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12
• InChI: InChI=1S/C21H16N.C20H14N.C19H10F2N.C19H12N.C7H7NO2.3C6H5NO2.4Ir/c1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;20-13-6-8-17(18(21)11-13)19-16-7-5-12-3-1-2-4-14(12)15(16)9-10-22-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-5-2-3-8-6(4-5)7(9)10;3*8-6(9)5-3-1-2-4-7-5;;;;/h3-12H,1-2H3;2-6,8-13H,1H3;1-7,9-11H;1-7,9-13H;2-4H,1H3,(H,9,10);3*1-4H,(H,8,9);;;;/q4*-1
• InChIKey: QQDPMBYRFBKJDS-UHFFFAOYSA-N
• XLogP: 24.04
• TPSA: 252.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2370.65
LogP ≤ 5	24.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)?

The IUPAC name of 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid) (CID 158103429) is 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid).

What is the SMILES notation for 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)?

The canonical SMILES for 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid) is Cc1[c-]c(-c2nccc3c2ccc2ccccc23)cc(C)c1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1ccnc(C(=O)O)c1.Fc1c[c-]c(-c2nccc3c2ccc2ccccc23)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2c1ccc1ccccc12.

What is the InChIKey of 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)?

The InChIKey is QQDPMBYRFBKJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N.C20H14N.C19H10F2N.C19H12N.C7H7NO2.3C6H5NO2.4Ir/c1-14-11-15(2)13-17(12-14)21-20-8-7-16-5-3-4-6-18(16)19(20)9-10-22-21;1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;20-13-6-8-17(18(21)11-13)19-16-7-5-12-3-1-2-4-14(12)15(16)9-10-22-19;1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-5-2-3-8-6(4-5)7(9)10;3*8-6(9)5-3-1-2-4-7-5;;;;/h3-12H,1-2H3;2-6,8-13H,1H3;1-7,9-11H;1-7,9-13H;2-4H,1H3,(H,9,10);3*1-4H,(H,8,9);;;;/q4*-1;;;;;;;;.

What are the key properties of 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid)?

4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid) has a molecular weight of 2370.65 g/mol, XLogP of 24.04, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-difluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methylpyridine-2-carboxylic acid;4-phenylbenzo[f]isoquinoline;tris(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158103429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).