5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium

C26H24IrNO2S- — CID 159166986

About 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium

5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium (PubChem CID 159166986) has the molecular formula C26H24IrNO2S- and a molecular weight of 606.77 g/mol. Its IUPAC name is 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 159166986
• Molecular Formula: C26H24IrNO2S-
• Molecular Weight: 606.77 g/mol
• Exact Mass: 607.12
• IUPAC Name: 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3sc(-c4ccccc4)cc3n2)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H16NS.C5H8O2.Ir/c1-14-10-15(2)12-17(11-14)18-8-9-20-19(22-18)13-21(23-20)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-11,13H,1-2H3;3,6H,1-2H3;/q-1
• InChIKey: BPJUWXKMGZWMCD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium (CID 159166986) is 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3sc(-c4ccccc4)cc3n2)cc(C)c1.[Ir].

What is the InChIKey of 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium?

The InChIKey is BPJUWXKMGZWMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NS.C5H8O2.Ir/c1-14-10-15(2)12-17(11-14)18-8-9-20-19(22-18)13-21(23-20)16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-11,13H,1-2H3;3,6H,1-2H3;/q-1;;.

What are the key properties of 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium?

5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 606.77 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-dimethylbenzene-6-id-1-yl)-2-phenylthieno[3,2-b]pyridine;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 159166986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).