bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

C180H144Ir5N13O9S2-6 — CID 159038316

About bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole

bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (PubChem CID 159038316) has the molecular formula C180H144Ir5N13O9S2-6 and a molecular weight of 3658.43 g/mol. Its IUPAC name is bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• PubChem CID: 159038316
• Molecular Formula: C180H144Ir5N13O9S2-6
• Molecular Weight: 3658.43 g/mol
• Exact Mass: 3659.88
• IUPAC Name: bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole
• SMILES: CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccc(-c4ccncc4)cc32)c1.CC(C)c1ccnc(C(=O)O)c1.CCCCCCc1cc[c-]c(-c2noc3ccccc23)c1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12.[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.[c-]1ncccc1-c1noc2ccccc12
• InChI: InChI=1S/C31H19N2O.2C25H14NOS.C22H21N3.C19H20NO.C15H10N.C12H7N2O.C11H8N.C11H20O2.C9H11NO2.5Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;2*1-3-10-22-19(8-1)21-15-17(12-13-23(21)27-22)16-6-5-7-18(14-16)25-20-9-2-4-11-24(20)28-26-25;1-16(2)18-5-4-6-20(13-18)25-15-24(3)21-8-7-19(14-22(21)25)17-9-11-23-12-10-17;1-2-3-4-5-9-15-10-8-11-16(14-15)19-17-12-6-7-13-18(17)21-20-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)7-3-4-10-8(5-7)9(11)12;;;;;/h1-9,11-20H;2*1-6,8-15H;4-5,7-16H,1-3H3;6-8,10,12-14H,2-5,9H2,1H3;1-7,9-11H;1-7H;1-6,8-9H;7,12H,1-6H3;3-6H,1-2H3,(H,11,12);;;;;/q3*-1;-2;4*-1;;;;;;;+3
• InChIKey: AJUYQFVBIJSBMJ-UHFFFAOYSA-N
• XLogP: 47.44
• TPSA: 280.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3658.43
LogP ≤ 5	47.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The IUPAC name of bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole (CID 159038316) is bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole.

What is the SMILES notation for bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The canonical SMILES for bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)c1cc[c-]c(N2[CH-]N(C)c3ccc(-c4ccncc4)cc32)c1.CC(C)c1ccnc(C(=O)O)c1.CCCCCCc1cc[c-]c(-c2noc3ccccc23)c1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12.[c-]1ccc(-c2ccc3oc4ccccc4c3c2)cc1-c1nsc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1noc2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc12.[c-]1ncccc1-c1noc2ccccc12.

What is the InChIKey of bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

The InChIKey is AJUYQFVBIJSBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2O.2C25H14NOS.C22H21N3.C19H20NO.C15H10N.C12H7N2O.C11H8N.C11H20O2.C9H11NO2.5Ir/c1-3-9-21(10-4-1)31-27-20-23(16-18-30(27)34-32-31)22-15-17-29-26(19-22)25-13-7-8-14-28(25)33(29)24-11-5-2-6-12-24;2*1-3-10-22-19(8-1)21-15-17(12-13-23(21)27-22)16-6-5-7-18(14-16)25-20-9-2-4-11-24(20)28-26-25;1-16(2)18-5-4-6-20(13-18)25-15-24(3)21-8-7-19(14-22(21)25)17-9-11-23-12-10-17;1-2-3-4-5-9-15-10-8-11-16(14-15)19-17-12-6-7-13-18(17)21-20-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-6(2)7-3-4-10-8(5-7)9(11)12;;;;;/h1-9,11-20H;2*1-6,8-15H;4-5,7-16H,1-3H3;6-8,10,12-14H,2-5,9H2,1H3;1-7,9-11H;1-7H;1-6,8-9H;7,12H,1-6H3;3-6H,1-2H3,(H,11,12);;;;;/q3*-1;-2;4*-1;;;;;;;+3.

What are the key properties of bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole?

bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole has a molecular weight of 3658.43 g/mol, XLogP of 47.44, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(3-dibenzofuran-2-ylbenzene-6-id-1-yl)-1,2-benzothiazole);3-(3-hexylbenzene-6-id-1-yl)-1,2-benzoxazole;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);iridium(3+);1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-5-pyridin-4-yl-2H-benzimidazol-2-ide;1-phenylisoquinoline;3-phenyl-5-(9-phenylcarbazol-3-yl)-1,2-benzoxazole;2-phenylpyridine;4-propan-2-ylpyridine-2-carboxylic acid;3-(2H-pyridin-2-id-3-yl)-1,2-benzoxazole is sourced from PubChem (CID 159038316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).