4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol

C38H36N6O2 — CID 140549433

About 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol

4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol (PubChem CID 140549433) has the molecular formula C38H36N6O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol
• PubChem CID: 140549433
• Molecular Formula: C38H36N6O2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.29
• IUPAC Name: 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol
• SMILES: CC(C)(C)c1cc(-c2cnccn2)c(O)c(-c2cccc(-c3cccc(-c4cc(C(C)(C)C)cc(-c5cnccn5)c4O)n3)n2)c1
• InChI: InChI=1S/C38H36N6O2/c1-37(2,3)23-17-25(35(45)27(19-23)33-21-39-13-15-41-33)29-9-7-11-31(43-29)32-12-8-10-30(44-32)26-18-24(38(4,5)6)20-28(36(26)46)34-22-40-14-16-42-34/h7-22,45-46H,1-6H3
• InChIKey: TZBWTSGYHSTQHT-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol?

The IUPAC name of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol (CID 140549433) is 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol.

What is the SMILES notation for 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol?

The canonical SMILES for 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol is CC(C)(C)c1cc(-c2cnccn2)c(O)c(-c2cccc(-c3cccc(-c4cc(C(C)(C)C)cc(-c5cnccn5)c4O)n3)n2)c1.

What is the InChIKey of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol?

The InChIKey is TZBWTSGYHSTQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O2/c1-37(2,3)23-17-25(35(45)27(19-23)33-21-39-13-15-41-33)29-9-7-11-31(43-29)32-12-8-10-30(44-32)26-18-24(38(4,5)6)20-28(36(26)46)34-22-40-14-16-42-34/h7-22,45-46H,1-6H3.

What are the key properties of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol?

4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol has a molecular weight of 608.75 g/mol, XLogP of 8.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrazin-2-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrazin-2-ylphenol is sourced from PubChem (CID 140549433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).