bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium

C37H35F4IrN3O4-2 — CID 91867507

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium (PubChem CID 91867507) has the molecular formula C37H35F4IrN3O4-2 and a molecular weight of 853.91 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium
• PubChem CID: 91867507
• Molecular Formula: C37H35F4IrN3O4-2
• Molecular Weight: 853.91 g/mol
• Exact Mass: 854.22
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(OCCCCCCCCCO)cn1.[Ir]
• InChI: InChI=1S/C15H23NO4.2C11H6F2N.Ir/c17-10-6-4-2-1-3-5-7-11-20-13-8-9-14(15(18)19)16-12-13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h8-9,12,17H,1-7,10-11H2,(H,18,19);2*1-4,6-7H;/q;2*-1
• InChIKey: CMMISZKWPBKACK-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 105.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.91
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium (CID 91867507) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(OCCCCCCCCCO)cn1.[Ir].

What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium?

The InChIKey is CMMISZKWPBKACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4.2C11H6F2N.Ir/c17-10-6-4-2-1-3-5-7-11-20-13-8-9-14(15(18)19)16-12-13;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h8-9,12,17H,1-7,10-11H2,(H,18,19);2*1-4,6-7H;/q;2*-1;.

What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium?

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium has a molecular weight of 853.91 g/mol, XLogP of 8.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);5-(9-hydroxynonoxy)pyridine-2-carboxylic acid;iridium is sourced from PubChem (CID 91867507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).