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

C73H52IrN3 — CID 58225143

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

bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine (PubChem CID 58225143) has the molecular formula C73H52IrN3 and a molecular weight of 1163.46 g/mol. Its IUPAC name is bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine.

Molecular Properties

• Compound Name: bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine
• PubChem CID: 58225143
• Molecular Formula: C73H52IrN3
• Molecular Weight: 1163.46 g/mol
• Exact Mass: 1163.38
• IUPAC Name: bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine
• SMILES: C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C31H22N.C11H8N.Ir/c2*1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-12,14-22H,1H2;1-6,8-9H;/q3*-1;+3
• InChIKey: BHVZWQXCGNILAA-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1163.46
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine (CID 58225143) is bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine.

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

The canonical SMILES for bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine is C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.C=Cc1ccc(-c2cccc(-c3cccc(-c4cc[c-]c(-c5ccccn5)c4)c3)c2)cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is BHVZWQXCGNILAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H22N.C11H8N.Ir/c2*1-2-23-15-17-24(18-16-23)25-8-5-9-26(20-25)27-10-6-11-28(21-27)29-12-7-13-30(22-29)31-14-3-4-19-32-31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2*2-12,14-22H,1H2;1-6,8-9H;/q3*-1;+3.

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

bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine has a molecular weight of 1163.46 g/mol, XLogP of 18.93, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-[3-[3-(4-ethenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine);iridium(3+);2-phenylpyridine is sourced from PubChem (CID 58225143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).