4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine

C42H36IrN2-2 — CID 168745330

About 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine

4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine (PubChem CID 168745330) has the molecular formula C42H36IrN2-2 and a molecular weight of 760.98 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
• PubChem CID: 168745330
• Molecular Formula: C42H36IrN2-2
• Molecular Weight: 760.98 g/mol
• Exact Mass: 761.25
• IUPAC Name: 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
• SMILES: Cc1cc(C)cc(-c2cc[c-]c(-c3cc(C(C)(C)C)ccn3)c2)c1.[Ir].[c-]1cc2ccc3ccccc3c2cc1-c1ccccn1
• InChI: InChI=1S/C23H24N.C19H12N.Ir/c1-16-11-17(2)13-20(12-16)18-7-6-8-19(14-18)22-15-21(9-10-24-22)23(3,4)5;1-2-6-17-14(5-1)8-9-15-10-11-16(13-18(15)17)19-7-3-4-12-20-19;/h6-7,9-15H,1-5H3;1-10,12-13H;/q2*-1
• InChIKey: HNSHPLLTFRGDIU-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.98
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine?

The IUPAC name of 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine (CID 168745330) is 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine.

What is the SMILES notation for 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine?

The canonical SMILES for 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine is Cc1cc(C)cc(-c2cc[c-]c(-c3cc(C(C)(C)C)ccn3)c2)c1.[Ir].[c-]1cc2ccc3ccccc3c2cc1-c1ccccn1.

What is the InChIKey of 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine?

The InChIKey is HNSHPLLTFRGDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N.C19H12N.Ir/c1-16-11-17(2)13-20(12-16)18-7-6-8-19(14-18)22-15-21(9-10-24-22)23(3,4)5;1-2-6-17-14(5-1)8-9-15-10-11-16(13-18(15)17)19-7-3-4-12-20-19;/h6-7,9-15H,1-5H3;1-10,12-13H;/q2*-1;.

What are the key properties of 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine?

4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine has a molecular weight of 760.98 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine is sourced from PubChem (CID 168745330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).