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

C46H52Br2IrNO2S- — CID 21044166

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

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium (PubChem CID 21044166) has the molecular formula C46H52Br2IrNO2S- and a molecular weight of 1035.02 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium
• PubChem CID: 21044166
• Molecular Formula: C46H52Br2IrNO2S-
• Molecular Weight: 1035.02 g/mol
• Exact Mass: 1033.17
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium
• SMILES: CCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C33H44Br2O2.C13H8NS.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h16-19,23-24H,3-15,20-22H2,1-2H3;1-8H;/q;-1
• InChIKey: LLQPFYVOXVZJNU-UHFFFAOYSA-N
• XLogP: 14.66
• 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	1035.02
LogP ≤ 5	14.66
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-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium (CID 21044166) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium.

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

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

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

The InChIKey is LLQPFYVOXVZJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Br2O2.C13H8NS.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h16-19,23-24H,3-15,20-22H2,1-2H3;1-8H;/q;-1;.

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

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium has a molecular weight of 1035.02 g/mol, XLogP of 14.66, 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-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium is sourced from PubChem (CID 21044166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).