3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine

C150H123Ir4N10O5S3-7 — CID 158696277

About 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine

3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine (PubChem CID 158696277) has the molecular formula C150H123Ir4N10O5S3-7 and a molecular weight of 3010.77 g/mol. Its IUPAC name is 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

• Compound Name: 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine
• PubChem CID: 158696277
• Molecular Formula: C150H123Ir4N10O5S3-7
• Molecular Weight: 3010.77 g/mol
• Exact Mass: 3011.74
• IUPAC Name: 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine
• SMILES: CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2ccccn2)c1.CCCCCCc1cc[c-]c(-c2nsc3ccccc23)c1.CCCCCCc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2cc3ccccc3cc2cc1-c1noc2ccccc12.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1noc2ccccc12.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H17N4O.C25H14NOS.C23H22NS.C21H12NO.C19H20NS.C14H14N.C11H8N.C9H16O2.4Ir/c1-3-10-19(11-4-1)26-29-27(20-12-5-2-6-13-20)31-28(30-26)22-15-9-14-21(18-22)25-23-16-7-8-17-24(23)33-32-25;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;1-2-3-4-5-9-17-13-14-22-20(16-17)18-10-8-11-19(23(18)25-22)21-12-6-7-15-24-21;1-2-6-15-12-18-13-17(10-9-16(18)11-14(15)5-1)21-19-7-3-4-8-20(19)23-22-21;1-2-3-4-5-9-15-10-8-11-16(14-15)19-17-12-6-7-13-18(17)21-20-19;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-15-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(2)8(10)5-9(11)7(3)4;;;;/h1-13,15-18H;1-7,9-15H;6-8,10,12-16H,2-5,9H2,1H3;1-9,11-13H;6-8,10,12-14H,2-5,9H2,1H3;3-6,8-11H,1-2H3;1-6,8-9H;5-7,10H,1-4H3;;;;/q7*-1
• InChIKey: LINFBBKQWNSRHC-UHFFFAOYSA-N
• XLogP: 40.86
• TPSA: 205.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3010.77
LogP ≤ 5	40.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?

The IUPAC name of 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine (CID 158696277) is 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine.

What is the SMILES notation for 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?

The canonical SMILES for 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine is CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2ccccn2)c1.CCCCCCc1cc[c-]c(-c2nsc3ccccc23)c1.CCCCCCc1ccc2sc3c(-c4ccccn4)[c-]ccc3c2c1.[Ir].[Ir].[Ir].[Ir].[c-]1cc2cc3ccccc3cc2cc1-c1noc2ccccc12.[c-]1ccc(-c2cccc3c2sc2ccccc23)cc1-c1noc2ccccc12.[c-]1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1noc2ccccc12.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?

The InChIKey is LINFBBKQWNSRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N4O.C25H14NOS.C23H22NS.C21H12NO.C19H20NS.C14H14N.C11H8N.C9H16O2.4Ir/c1-3-10-19(11-4-1)26-29-27(20-12-5-2-6-13-20)31-28(30-26)22-15-9-14-21(18-22)25-23-16-7-8-17-24(23)33-32-25;1-3-13-22-21(10-1)24(26-27-22)17-8-5-7-16(15-17)18-11-6-12-20-19-9-2-4-14-23(19)28-25(18)20;1-2-3-4-5-9-17-13-14-22-20(16-17)18-10-8-11-19(23(18)25-22)21-12-6-7-15-24-21;1-2-6-15-12-18-13-17(10-9-16(18)11-14(15)5-1)21-19-7-3-4-8-20(19)23-22-21;1-2-3-4-5-9-15-10-8-11-16(14-15)19-17-12-6-7-13-18(17)21-20-19;1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-15-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6(2)8(10)5-9(11)7(3)4;;;;/h1-13,15-18H;1-7,9-15H;6-8,10,12-16H,2-5,9H2,1H3;1-9,11-13H;6-8,10,12-14H,2-5,9H2,1H3;3-6,8-11H,1-2H3;1-6,8-9H;5-7,10H,1-4H3;;;;/q7*-1;;;;;.

What are the key properties of 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine?

3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 3010.77 g/mol, XLogP of 40.86, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3H-anthracen-3-id-2-yl)-1,2-benzoxazole;3-(3-dibenzothiophen-4-ylbenzene-6-id-1-yl)-1,2-benzoxazole;3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;3-(3-hexylbenzene-6-id-1-yl)-1,2-benzothiazole;2-(8-hexyl-3H-dibenzothiophen-3-id-4-yl)pyridine;5-hydroxy-2,6-dimethylhept-4-en-3-one;tetrakis(iridium);2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 158696277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).