5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine

C49H44IrN2-2 — CID 155602230

About 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine

5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine (PubChem CID 155602230) has the molecular formula C49H44IrN2-2 and a molecular weight of 853.12 g/mol. Its IUPAC name is 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine.

Molecular Properties

• Compound Name: 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
• PubChem CID: 155602230
• Molecular Formula: C49H44IrN2-2
• Molecular Weight: 853.12 g/mol
• Exact Mass: 853.31
• IUPAC Name: 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
• SMILES: CCCCCCc1ccc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)nc1.Cc1cc(C)c(-c2ccc(-c3[c-]cccc3)nc2)c(C)c1.[Ir]
• InChI: InChI=1S/C29H26N.C20H18N.Ir/c1-2-3-4-5-10-21-15-18-29(30-20-21)22-16-17-27-25-13-7-6-11-23(25)24-12-8-9-14-26(24)28(27)19-22;1-14-11-15(2)20(16(3)12-14)18-9-10-19(21-13-18)17-7-5-4-6-8-17;/h6-9,11-15,17-20H,2-5,10H2,1H3;4-7,9-13H,1-3H3;/q2*-1
• InChIKey: RRSQRBYOYWMVAI-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

The IUPAC name of 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine (CID 155602230) is 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine.

What is the SMILES notation for 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

The canonical SMILES for 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine is CCCCCCc1ccc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)nc1.Cc1cc(C)c(-c2ccc(-c3[c-]cccc3)nc2)c(C)c1.[Ir].

What is the InChIKey of 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

The InChIKey is RRSQRBYOYWMVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N.C20H18N.Ir/c1-2-3-4-5-10-21-15-18-29(30-20-21)22-16-17-27-25-13-7-6-11-23(25)24-12-8-9-14-26(24)28(27)19-22;1-14-11-15(2)20(16(3)12-14)18-9-10-19(21-13-18)17-7-5-4-6-8-17;/h6-9,11-15,17-20H,2-5,10H2,1H3;4-7,9-13H,1-3H3;/q2*-1;.

What are the key properties of 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine has a molecular weight of 853.12 g/mol, XLogP of 13.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexyl-2-(3H-triphenylen-3-id-2-yl)pyridine;iridium;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine is sourced from PubChem (CID 155602230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).