2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium

C48H58IrNO2S- — CID 21044171

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium (PubChem CID 21044171) has the molecular formula C48H58IrNO2S- and a molecular weight of 905.28 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
• PubChem CID: 21044171
• Molecular Formula: C48H58IrNO2S-
• Molecular Weight: 905.28 g/mol
• Exact Mass: 905.38
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium
• SMILES: CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C35H50O2.C13H8NS.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h18-21,24-25H,5-17,22-23,26H2,1-4H3;1-8H;/q;-1
• InChIKey: IAVZVNYSWOWVMH-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 47.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.28
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium (CID 21044171) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium is CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(C)ccc2-c2ccc(C)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The InChIKey is IAVZVNYSWOWVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O2.C13H8NS.Ir/c1-5-6-7-15-22-35(23-16-13-11-9-8-10-12-14-17-30(37)26-29(4)36)33-24-27(2)18-20-31(33)32-21-19-28(3)25-34(32)35;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h18-21,24-25H,5-17,22-23,26H2,1-4H3;1-8H;/q;-1;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium?

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium has a molecular weight of 905.28 g/mol, XLogP of 13.75, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(9-hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-dione;iridium is sourced from PubChem (CID 21044171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).