2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine

C84H72Ir5N5O5S-5 — CID 159614547

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine (PubChem CID 159614547) has the molecular formula C84H72Ir5N5O5S-5 and a molecular weight of 2224.68 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
• PubChem CID: 159614547
• Molecular Formula: C84H72Ir5N5O5S-5
• Molecular Weight: 2224.68 g/mol
• Exact Mass: 2227.34
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2ccc3ccccc3n2)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C17H14N.C16H12NO.C13H8NS.C11H8N.2C5H8O2.5Ir/c1-12-7-8-15(11-13(12)2)17-10-9-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h3-7,9-11H,1-2H3;3-9,11-12H,2H2,1H3;2-6,8-11H,1H3;1-8H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q5*-1
• InChIKey: YXAPVSAVURLPSD-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 148.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.68
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine (CID 159614547) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCc1c[c-]c(-c2nccc3ccccc23)cc1.COc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2ccc3ccccc3n2)cc1C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?

The InChIKey is YXAPVSAVURLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H14N.C16H12NO.C13H8NS.C11H8N.2C5H8O2.5Ir/c1-12-7-8-15(11-13(12)2)17-10-9-14-5-3-4-6-16(14)18-17;1-2-13-7-9-15(10-8-13)17-16-6-4-3-5-14(16)11-12-18-17;1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h3-7,9-11H,1-2H3;3-9,11-12H,2H2,1H3;2-6,8-11H,1H3;1-8H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine has a molecular weight of 2224.68 g/mol, XLogP of 20.67, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine is sourced from PubChem (CID 159614547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).