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

C74H69IrN8- — CID 58261707

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

2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (PubChem CID 58261707) has the molecular formula C74H69IrN8- and a molecular weight of 1262.64 g/mol. Its IUPAC name is 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

Molecular Properties

• Compound Name: 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
• PubChem CID: 58261707
• Molecular Formula: C74H69IrN8-
• Molecular Weight: 1262.64 g/mol
• Exact Mass: 1262.53
• IUPAC Name: 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium
• SMILES: CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ncc(-c4nc(-c5ccc(-c6[c-]cccc6)nc5)nc(-c5cnc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)nc5)n4)cn3)c2)cc1.[Ir]
• InChI: InChI=1S/C74H69N8.Ir/c1-71(2,3)61-27-18-47(19-28-61)53-36-54(48-20-29-62(30-21-48)72(4,5)6)39-57(38-53)66-76-43-59(44-77-66)69-80-68(52-26-35-65(75-42-52)51-16-14-13-15-17-51)81-70(82-69)60-45-78-67(79-46-60)58-40-55(49-22-31-63(32-23-49)73(7,8)9)37-56(41-58)50-24-33-64(34-25-50)74(10,11)12;/h13-16,18-46H,1-12H3;/q-1
• InChIKey: OUWFVJVMHSVOBO-UHFFFAOYSA-N
• XLogP: 18.50
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.64
LogP ≤ 5	18.50
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-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium?

The IUPAC name of 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium (CID 58261707) is 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium.

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

The canonical SMILES for 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ncc(-c4nc(-c5ccc(-c6[c-]cccc6)nc5)nc(-c5cnc(-c6cc(-c7ccc(C(C)(C)C)cc7)cc(-c7ccc(C(C)(C)C)cc7)c6)nc5)n4)cn3)c2)cc1.[Ir].

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

The InChIKey is OUWFVJVMHSVOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H69N8.Ir/c1-71(2,3)61-27-18-47(19-28-61)53-36-54(48-20-29-62(30-21-48)72(4,5)6)39-57(38-53)66-76-43-59(44-77-66)69-80-68(52-26-35-65(75-42-52)51-16-14-13-15-17-51)81-70(82-69)60-45-78-67(79-46-60)58-40-55(49-22-31-63(32-23-49)73(7,8)9)37-56(41-58)50-24-33-64(34-25-50)74(10,11)12;/h13-16,18-46H,1-12H3;/q-1;.

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

2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium has a molecular weight of 1262.64 g/mol, XLogP of 18.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[2-[3,5-bis(4-tert-butylphenyl)phenyl]pyrimidin-5-yl]-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;iridium is sourced from PubChem (CID 58261707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).