2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)

C235H176Ir8N14O2-10 — CID 157445421

About 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine) (PubChem CID 157445421) has the molecular formula C235H176Ir8N14O2-10 and a molecular weight of 4765.82 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)
• PubChem CID: 157445421
• Molecular Formula: C235H176Ir8N14O2-10
• Molecular Weight: 4765.82 g/mol
• Exact Mass: 4769.12
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)
• SMILES: C=Cc1cccc2c(-c3ccccc3)[nH+]ccc12.CC(=O)C(C)=C(C)O.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.c1ccc2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc2c1
• InChI: InChI=1S/C25H16N.C23H15N.C23H14N.C20H14N.2C19H12N.C17H13N.C15H16N.2C12H10N.4C11H8N.C6H10O2.8Ir/c1-2-7-18(8-3-1)20-10-6-11-21(17-20)25-24-14-13-19-9-4-5-12-22(19)23(24)15-16-26-25;2*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;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;2*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-2-13-9-6-10-16-15(13)11-12-18-17(16)14-7-4-3-5-8-14;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(5(2)7)6(3)8;;;;;;;;/h1-10,12-17H;1-15H;1-9,11-15H;2-6,8-13H,1H3;2*1-7,9-13H;2-12H,1H2;4-7,9-11H,1-3H3;2*2-7,9H,1H3;4*1-6,8-9H;7H,1-3H3;;;;;;;;/q-1;;4*-1;;7*-1;;;;;;;;;/p+2
• InChIKey: UPXWXLWLIJVYAG-UHFFFAOYSA-P
• XLogP: 58.16
• TPSA: 220.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 259
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4765.82
LogP ≤ 5	58.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine) (CID 157445421) is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine).

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine) is C=Cc1cccc2c(-c3ccccc3)[nH+]ccc12.CC(=O)C(C)=C(C)O.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ccccc2cc1-c1nccc2c1ccc1ccccc12.[c-]1ccc(-c2ccccc2)cc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1nccc2c1ccc1ccccc12.c1ccc2cc(-c3[nH+]ccc4c3ccc3ccccc34)ccc2c1.

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)?

The InChIKey is UPXWXLWLIJVYAG-UHFFFAOYSA-P. The full InChI is InChI=1S/C25H16N.C23H15N.C23H14N.C20H14N.2C19H12N.C17H13N.C15H16N.2C12H10N.4C11H8N.C6H10O2.8Ir/c1-2-7-18(8-3-1)20-10-6-11-21(17-20)25-24-14-13-19-9-4-5-12-22(19)23(24)15-16-26-25;2*1-2-7-18-15-19(10-9-16(18)5-1)23-22-12-11-17-6-3-4-8-20(17)21(22)13-14-24-23;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;2*1-2-7-15(8-3-1)19-18-11-10-14-6-4-5-9-16(14)17(18)12-13-20-19;1-2-13-9-6-10-16-15(13)11-12-18-17(16)14-7-4-3-5-8-14;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(5(2)7)6(3)8;;;;;;;;/h1-10,12-17H;1-15H;1-9,11-15H;2-6,8-13H,1H3;2*1-7,9-13H;2-12H,1H2;4-7,9-11H,1-3H3;2*2-7,9H,1H3;4*1-6,8-9H;7H,1-3H3;;;;;;;;/q-1;;4*-1;;7*-1;;;;;;;;;/p+2.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine)?

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine) has a molecular weight of 4765.82 g/mol, XLogP of 58.16, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;5-ethenyl-1-phenylisoquinolin-2-ium;4-hydroxy-3-methylpent-3-en-2-one;octakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(2-(4-methylbenzene-6-id-1-yl)pyridine);4-(3H-naphthalen-3-id-2-yl)benzo[f]isoquinoline;4-naphthalen-2-ylbenzo[f]isoquinolin-3-ium;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;bis(4-phenylbenzo[f]isoquinoline);tetrakis(2-phenylpyridine) is sourced from PubChem (CID 157445421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).