bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)

C60H50IrN3O2 — CID 58225135

About bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)

bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 58225135) has the molecular formula C60H50IrN3O2 and a molecular weight of 1037.30 g/mol. Its IUPAC name is bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 58225135
• Molecular Formula: C60H50IrN3O2
• Molecular Weight: 1037.30 g/mol
• Exact Mass: 1037.35
• IUPAC Name: bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CCOCCOCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3]
• InChI: InChI=1S/C22H22NO2.2C19H14N.Ir/c1-2-24-14-15-25-17-18-9-11-19(12-10-18)20-6-5-7-21(16-20)22-8-3-4-13-23-22;2*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;/h3-6,8-13,16H,2,14-15,17H2,1H3;2*2-6,8-14H,1H2;/q3*-1;+3
• InChIKey: ZKSKQJZQTOFRPW-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.30
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) (CID 58225135) is bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+).

What is the SMILES notation for bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The canonical SMILES for bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) is C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.C=Cc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.CCOCCOCc1ccc(-c2cc[c-]c(-c3ccccn3)c2)cc1.[Ir+3].

What is the InChIKey of bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is ZKSKQJZQTOFRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO2.2C19H14N.Ir/c1-2-24-14-15-25-17-18-9-11-19(12-10-18)20-6-5-7-21(16-20)22-8-3-4-13-23-22;2*1-2-15-9-11-16(12-10-15)17-6-5-7-18(14-17)19-8-3-4-13-20-19;/h3-6,8-13,16H,2,14-15,17H2,1H3;2*2-6,8-14H,1H2;/q3*-1;+3.

What are the key properties of bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 1037.30 g/mol, XLogP of 14.48, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-(4-ethenylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(2-ethoxyethoxymethyl)phenyl]benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 58225135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).