iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine

C50H40IrN2-2 — CID 155602165

About iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine

iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine (PubChem CID 155602165) has the molecular formula C50H40IrN2-2 and a molecular weight of 861.10 g/mol. Its IUPAC name is iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine.

Molecular Properties

• Compound Name: iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
• PubChem CID: 155602165
• Molecular Formula: C50H40IrN2-2
• Molecular Weight: 861.10 g/mol
• Exact Mass: 861.28
• IUPAC Name: iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine
• SMILES: Cc1cc(C)c(-c2ccc(-c3[c-]cccc3)nc2)c(C)c1.Cc1ccc(-c2[c-]ccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c2)nc1.[Ir]
• InChI: InChI=1S/C30H22N.C20H18N.Ir/c1-22-16-17-30(31-21-22)29-15-7-14-28(20-29)27-13-6-12-26(19-27)25-11-5-10-24(18-25)23-8-3-2-4-9-23;1-14-11-15(2)20(16(3)12-14)18-9-10-19(21-13-18)17-7-5-4-6-8-17;/h2-14,16-21H,1H3;4-7,9-13H,1-3H3;/q2*-1
• InChIKey: PQXBVPPAWWYLDO-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

The IUPAC name of iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine (CID 155602165) is iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine.

What is the SMILES notation for iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

The canonical SMILES for iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine is Cc1cc(C)c(-c2ccc(-c3[c-]cccc3)nc2)c(C)c1.Cc1ccc(-c2[c-]ccc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c2)nc1.[Ir].

What is the InChIKey of iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

The InChIKey is PQXBVPPAWWYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N.C20H18N.Ir/c1-22-16-17-30(31-21-22)29-15-7-14-28(20-29)27-13-6-12-26(19-27)25-11-5-10-24(18-25)23-8-3-2-4-9-23;1-14-11-15(2)20(16(3)12-14)18-9-10-19(21-13-18)17-7-5-4-6-8-17;/h2-14,16-21H,1H3;4-7,9-13H,1-3H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine?

iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine has a molecular weight of 861.10 g/mol, XLogP of 13.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-[3-[3-(3-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-phenyl-5-(2,4,6-trimethylphenyl)pyridine is sourced from PubChem (CID 155602165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).