2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine

C52H32F6Ir5N5S5-5 — CID 159046296

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine (PubChem CID 159046296) has the molecular formula C52H32F6Ir5N5S5-5 and a molecular weight of 1962.27 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
• PubChem CID: 159046296
• Molecular Formula: C52H32F6Ir5N5S5-5
• Molecular Weight: 1962.27 g/mol
• Exact Mass: 1964.93
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine
• SMILES: Cc1c[c-]c(-c2ccccn2)s1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C13H8NS.2C10H5F3NS.C10H8NS.C9H6NS.5Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-10(12,13)7-3-4-14-8(6-7)9-2-1-5-15-9;11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;1-8-5-6-10(12-8)9-4-2-3-7-11-9;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;/h1-8H;2*1,3-6H;2-5,7H,1H3;1-4,6-7H;;;;;/q5*-1
• InChIKey: PTLFXZIXWIADHR-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 64.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1962.27
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine (CID 159046296) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine is Cc1c[c-]c(-c2ccccn2)s1.FC(F)(F)c1ccc(-c2[c-]ccs2)nc1.FC(F)(F)c1ccnc(-c2[c-]ccs2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine?

The InChIKey is PTLFXZIXWIADHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NS.2C10H5F3NS.C10H8NS.C9H6NS.5Ir/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-10(12,13)7-3-4-14-8(6-7)9-2-1-5-15-9;11-10(12,13)7-3-4-8(14-6-7)9-2-1-5-15-9;1-8-5-6-10(12-8)9-4-2-3-7-11-9;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;/h1-8H;2*1,3-6H;2-5,7H,1H3;1-4,6-7H;;;;;/q5*-1;;;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine has a molecular weight of 1962.27 g/mol, XLogP of 16.54, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;pentakis(iridium);2-(5-methyl-3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)pyridine;2-(3H-thiophen-3-id-2-yl)-4-(trifluoromethyl)pyridine;2-(3H-thiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 159046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).