2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)

C56H53IrN10 — CID 59156319

About 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)

2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (PubChem CID 59156319) has the molecular formula C56H53IrN10 and a molecular weight of 1058.33 g/mol. Its IUPAC name is 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

Molecular Properties

• Compound Name: 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
• PubChem CID: 59156319
• Molecular Formula: C56H53IrN10
• Molecular Weight: 1058.33 g/mol
• Exact Mass: 1058.41
• IUPAC Name: 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
• SMILES: CCCCCCc1ncc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cnc(CCCCCC)nc3)n2)cn1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C34H37N8.2C11H8N.Ir/c1-3-5-7-12-16-30-36-21-27(22-37-30)33-40-32(26-18-19-29(35-20-26)25-14-10-9-11-15-25)41-34(42-33)28-23-38-31(39-24-28)17-13-8-6-4-2;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-11,14,18-24H,3-8,12-13,16-17H2,1-2H3;2*1-6,8-9H;/q3*-1;+3
• InChIKey: VDNSTHQALNCLRH-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 128.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.33
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The IUPAC name of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) (CID 59156319) is 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine).

What is the SMILES notation for 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The canonical SMILES for 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is CCCCCCc1ncc(-c2nc(-c3ccc(-c4[c-]cccc4)nc3)nc(-c3cnc(CCCCCC)nc3)n2)cn1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

The InChIKey is VDNSTHQALNCLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N8.2C11H8N.Ir/c1-3-5-7-12-16-30-36-21-27(22-37-30)33-40-32(26-18-19-29(35-20-26)25-14-10-9-11-15-25)41-34(42-33)28-23-38-31(39-24-28)17-13-8-6-4-2;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h9-11,14,18-24H,3-8,12-13,16-17H2,1-2H3;2*1-6,8-9H;/q3*-1;+3.

What are the key properties of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)?

2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) has a molecular weight of 1058.33 g/mol, XLogP of 12.66, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine) is sourced from PubChem (CID 59156319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).