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

C38H36N6O2 — CID 136640692

IUPAC4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol
SMILESCC(C)(C)c1cc(-c2ccncn2)c(O)c(-c2cccc(-c3cccc(-c4cc(C(C)(C)C)cc(-c5ccncn5)c4O)n3)n2)c1
InChIInChI=1S/C38H36N6O2/c1-37(2,3)23-17-25(29-13-15-39-21-41-29)35(45)27(19-23)31-9-7-11-33(43-31)34-12-8-10-32(44-34)28-20-24(38(4,5)6)18-26(36(28)46)30-14-16-40-22-42-30/h7-22,45-46H,1-6H3
InChIKeyOYEMCWQJIUFFTP-UHFFFAOYSA-N
MW608.75 g/mol
LogP8.40
Rot. Bonds5

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

4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol (PubChem CID 136640692) 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-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol
PubChem CID136640692
Molecular FormulaC38H36N6O2
Molecular Weight608.75 g/mol
Exact Mass608.29
IUPAC Name4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol
SMILESCC(C)(C)c1cc(-c2ccncn2)c(O)c(-c2cccc(-c3cccc(-c4cc(C(C)(C)C)cc(-c5ccncn5)c4O)n3)n2)c1
InChIInChI=1S/C38H36N6O2/c1-37(2,3)23-17-25(29-13-15-39-21-41-29)35(45)27(19-23)31-9-7-11-33(43-31)34-12-8-10-32(44-34)28-20-24(38(4,5)6)18-26(36(28)46)30-14-16-40-22-42-30/h7-22,45-46H,1-6H3
InChIKeyOYEMCWQJIUFFTP-UHFFFAOYSA-N
XLogP8.40
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol?
The IUPAC name of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol (CID 136640692) is 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol.
What is the SMILES notation for 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol?
The canonical SMILES for 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol is CC(C)(C)c1cc(-c2ccncn2)c(O)c(-c2cccc(-c3cccc(-c4cc(C(C)(C)C)cc(-c5ccncn5)c4O)n3)n2)c1.
What is the InChIKey of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol?
The InChIKey is OYEMCWQJIUFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O2/c1-37(2,3)23-17-25(29-13-15-39-21-41-29)35(45)27(19-23)31-9-7-11-33(43-31)34-12-8-10-32(44-34)28-20-24(38(4,5)6)18-26(36(28)46)30-14-16-40-22-42-30/h7-22,45-46H,1-6H3.
What are the key properties of 4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol?
4-tert-butyl-2-[6-[6-(5-tert-butyl-2-hydroxy-3-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-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-pyrimidin-4-ylphenyl)-2-pyridinyl]-2-pyridinyl]-6-pyrimidin-4-ylphenol is sourced from PubChem (CID 136640692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).