2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium

C86H72IrN2-2 — CID 155602169

About 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium

2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium (PubChem CID 155602169) has the molecular formula C86H72IrN2-2 and a molecular weight of 1325.75 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 155602169
• Molecular Formula: C86H72IrN2-2
• Molecular Weight: 1325.75 g/mol
• Exact Mass: 1325.53
• IUPAC Name: 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium
• SMILES: Cc1cccc(C)c1-c1cc(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)ccc1-c1cc[c-]c(-c2ccccn2)c1.Cc1cccc(C)c1-c1cc(-c2cccc(-c3ccccc3)c2)ccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir]
• InChI: InChI=1S/C49H44N.C37H28N.Ir/c1-36-16-12-17-37(2)49(36)47-35-43(29-30-46(47)44-26-15-27-45(34-44)48-28-10-11-31-50-48)42-25-14-24-41(33-42)40-23-13-22-39(32-40)21-7-4-3-6-18-38-19-8-5-9-20-38;1-26-11-8-12-27(2)37(26)35-25-31(30-16-9-15-29(23-30)28-13-4-3-5-14-28)20-21-34(35)32-17-10-18-33(24-32)36-19-6-7-22-38-36;/h5,8-17,19-20,22-26,28-35H,3-4,6-7,18,21H2,1-2H3;3-17,19-25H,1-2H3;/q2*-1
• InChIKey: CRQMBFRUWZJDGH-UHFFFAOYSA-N
• XLogP: 23.01
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1325.75
LogP ≤ 5	23.01
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium (CID 155602169) is 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium is Cc1cccc(C)c1-c1cc(-c2cccc(-c3cccc(CCCCCCc4ccccc4)c3)c2)ccc1-c1cc[c-]c(-c2ccccn2)c1.Cc1cccc(C)c1-c1cc(-c2cccc(-c3ccccc3)c2)ccc1-c1cc[c-]c(-c2ccccn2)c1.[Ir].

What is the InChIKey of 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is CRQMBFRUWZJDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N.C37H28N.Ir/c1-36-16-12-17-37(2)49(36)47-35-43(29-30-46(47)44-26-15-27-45(34-44)48-28-10-11-31-50-48)42-25-14-24-41(33-42)40-23-13-22-39(32-40)21-7-4-3-6-18-38-19-8-5-9-20-38;1-26-11-8-12-27(2)37(26)35-25-31(30-16-9-15-29(23-30)28-13-4-3-5-14-28)20-21-34(35)32-17-10-18-33(24-32)36-19-6-7-22-38-36;/h5,8-17,19-20,22-26,28-35H,3-4,6-7,18,21H2,1-2H3;3-17,19-25H,1-2H3;/q2*-1;.

What are the key properties of 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium?

2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1325.75 g/mol, XLogP of 23.01, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(2,6-dimethylphenyl)-4-[3-[3-(6-phenylhexyl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[2-(2,6-dimethylphenyl)-4-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 155602169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).