2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium

C36H25IrN8- — CID 58261700

About 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium

2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (PubChem CID 58261700) has the molecular formula C36H25IrN8- and a molecular weight of 761.87 g/mol. Its IUPAC name is 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
• PubChem CID: 58261700
• Molecular Formula: C36H25IrN8-
• Molecular Weight: 761.87 g/mol
• Exact Mass: 762.18
• IUPAC Name: 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
• SMILES: Cc1ccc(-c2ncc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cnc(-c5ccc(C)cc5)nc4)n3)cn2)cc1.[Ir]
• InChI: InChI=1S/C36H25N8.Ir/c1-23-8-12-26(13-9-23)32-38-19-29(20-39-32)35-42-34(28-16-17-31(37-18-28)25-6-4-3-5-7-25)43-36(44-35)30-21-40-33(41-22-30)27-14-10-24(2)11-15-27;/h3-6,8-22H,1-2H3;/q-1
• InChIKey: MIQFIBBHPWDOGI-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.87
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The IUPAC name of 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (CID 58261700) is 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

What is the SMILES notation for 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The canonical SMILES for 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is Cc1ccc(-c2ncc(-c3nc(-c4ccc(-c5[c-]cccc5)nc4)nc(-c4cnc(-c5ccc(C)cc5)nc4)n3)cn2)cc1.[Ir].

What is the InChIKey of 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The InChIKey is MIQFIBBHPWDOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N8.Ir/c1-23-8-12-26(13-9-23)32-38-19-29(20-39-32)35-42-34(28-16-17-31(37-18-28)25-6-4-3-5-7-25)43-36(44-35)30-21-40-33(41-22-30)27-14-10-24(2)11-15-27;/h3-6,8-22H,1-2H3;/q-1;.

What are the key properties of 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium has a molecular weight of 761.87 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[2-(4-methylphenyl)pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 58261700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).