2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

C119H100Ir4N7O2-7 — CID 161188747

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (PubChem CID 161188747) has the molecular formula C119H100Ir4N7O2-7 and a molecular weight of 2429.02 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
• PubChem CID: 161188747
• Molecular Formula: C119H100Ir4N7O2-7
• Molecular Weight: 2429.02 g/mol
• Exact Mass: 2430.65
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
• SMILES: CC(=O)C(=C(C)O)c1ccccc1.Cc1[c-]c(-c2cc(CC(C)C)c3ccccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C21H22N.2C18H14N.C17H12N.C12H10N.2C11H8N.C11H12O2.4Ir/c1-14(2)9-17-13-21(18-11-15(3)10-16(4)12-18)22-20-8-6-5-7-19(17)20;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(12)11(9(2)13)10-6-4-3-5-7-10;;;;/h5-8,10-11,13-14H,9H2,1-4H3;2*2-10,12-13H,1H3;1-9,11-13H;2-5,7-9H,1H3;2*1-6,8-9H;3-7,12H,1-2H3;;;;/q7*-1
• InChIKey: AREXIIHHRAOOEU-UHFFFAOYSA-N
• XLogP: 29.29
• TPSA: 127.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2429.02
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	1
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)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) (CID 161188747) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine).

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is CC(=O)C(=C(C)O)c1ccccc1.Cc1[c-]c(-c2cc(CC(C)C)c3ccccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

The InChIKey is AREXIIHHRAOOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.2C18H14N.C17H12N.C12H10N.2C11H8N.C11H12O2.4Ir/c1-14(2)9-17-13-21(18-11-15(3)10-16(4)12-18)22-20-8-6-5-7-19(17)20;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(12)11(9(2)13)10-6-4-3-5-7-10;;;;/h5-8,10-11,13-14H,9H2,1-4H3;2*2-10,12-13H,1H3;1-9,11-13H;2-5,7-9H,1H3;2*1-6,8-9H;3-7,12H,1-2H3;;;;/q7*-1;;;;;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)?

2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) has a molecular weight of 2429.02 g/mol, XLogP of 29.29, 14 rotatable bonds, 1 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)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine) is sourced from PubChem (CID 161188747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).