2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine

C38H23F3Ir3N3S2-3 — CID 157383910

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine (PubChem CID 157383910) has the molecular formula C38H23F3Ir3N3S2-3 and a molecular weight of 1219.40 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine
• PubChem CID: 157383910
• Molecular Formula: C38H23F3Ir3N3S2-3
• Molecular Weight: 1219.40 g/mol
• Exact Mass: 1221.02
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine
• SMILES: FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C14H7F3NS.C13H8NS.C11H8N.3Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;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;;;/h1-6,8H;1-8H;1-6,8-9H;;;/q3*-1
• InChIKey: JGMVZRWEIKILLY-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.40
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine (CID 157383910) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine is FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[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-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine?

The InChIKey is JGMVZRWEIKILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3NS.C13H8NS.C11H8N.3Ir/c15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;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;;;/h1-6,8H;1-8H;1-6,8-9H;;;/q3*-1;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine has a molecular weight of 1219.40 g/mol, XLogP of 11.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);2-phenylpyridine is sourced from PubChem (CID 157383910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).