bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium

C57H50IrN2O2S2-2 — CID 58121593

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium (PubChem CID 58121593) has the molecular formula C57H50IrN2O2S2-2 and a molecular weight of 1051.39 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium.

Molecular Properties

• Compound Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium
• PubChem CID: 58121593
• Molecular Formula: C57H50IrN2O2S2-2
• Molecular Weight: 1051.39 g/mol
• Exact Mass: 1051.30
• IUPAC Name: bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium
• SMILES: CCC(CC(C)C1c2ccccc2-c2ccccc21)c1ccc(CCC(=O)CC(C)=O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12
• InChI: InChI=1S/C31H34O2.2C13H8NS.Ir/c1-4-24(25-16-13-23(14-17-25)15-18-26(33)20-22(3)32)19-21(2)31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-14,16-17,21,24,31H,4,15,18-20H2,1-3H3;2*1-8H;/q;2*-1
• InChIKey: ZNDAKPWWSDPFJP-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 59.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.39
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium?

The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium (CID 58121593) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium.

What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium?

The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium is CCC(CC(C)C1c2ccccc2-c2ccccc21)c1ccc(CCC(=O)CC(C)=O)cc1.[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.

What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium?

The InChIKey is ZNDAKPWWSDPFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O2.2C13H8NS.Ir/c1-4-24(25-16-13-23(14-17-25)15-18-26(33)20-22(3)32)19-21(2)31-29-11-7-5-9-27(29)28-10-6-8-12-30(28)31;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;/h5-14,16-17,21,24,31H,4,15,18-20H2,1-3H3;2*1-8H;/q;2*-1;.

What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium?

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium has a molecular weight of 1051.39 g/mol, XLogP of 15.02, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);6-[4-[5-(9H-fluoren-9-yl)hexan-3-yl]phenyl]hexane-2,4-dione;iridium is sourced from PubChem (CID 58121593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).