2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol

C64H76F3NO2 — CID 154622654

IUPAC2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol
SMILESCC(C)c1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(-c2cc(C(F)(F)F)cc(-c3cc(C(C)C)ccc3-c3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)c1
InChIInChI=1S/C64H76F3NO2/c1-35(2)43-11-13-48(52-23-45(60(5,6)7)25-54(58(52)69)62-29-37-15-38(30-62)17-39(16-37)31-62)50(21-43)56-27-47(64(65,66)67)28-57(68-56)51-22-44(36(3)4)12-14-49(51)53-24-46(61(8,9)10)26-55(59(53)70)63-32-40-18-41(33-63)20-42(19-40)34-63/h11-14,21-28,35-42,69-70H,15-20,29-34H2,1-10H3
InChIKeyZURZEOZQOZMVIX-UHFFFAOYSA-N
MW948.31 g/mol
LogP17.96
Rot. Bonds8

About 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol (PubChem CID 154622654) has the molecular formula C64H76F3NO2 and a molecular weight of 948.31 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol
PubChem CID154622654
Molecular FormulaC64H76F3NO2
Molecular Weight948.31 g/mol
Exact Mass947.58
IUPAC Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol
SMILESCC(C)c1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(-c2cc(C(F)(F)F)cc(-c3cc(C(C)C)ccc3-c3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)c1
InChIInChI=1S/C64H76F3NO2/c1-35(2)43-11-13-48(52-23-45(60(5,6)7)25-54(58(52)69)62-29-37-15-38(30-62)17-39(16-37)31-62)50(21-43)56-27-47(64(65,66)67)28-57(68-56)51-22-44(36(3)4)12-14-49(51)53-24-46(61(8,9)10)26-55(59(53)70)63-32-40-18-41(33-63)20-42(19-40)34-63/h11-14,21-28,35-42,69-70H,15-20,29-34H2,1-10H3
InChIKeyZURZEOZQOZMVIX-UHFFFAOYSA-N
XLogP17.96
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.31
LogP ≤ 517.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol (CID 154622654) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol is CC(C)c1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(-c2cc(C(F)(F)F)cc(-c3cc(C(C)C)ccc3-c3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol?
The InChIKey is ZURZEOZQOZMVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76F3NO2/c1-35(2)43-11-13-48(52-23-45(60(5,6)7)25-54(58(52)69)62-29-37-15-38(30-62)17-39(16-37)31-62)50(21-43)56-27-47(64(65,66)67)28-57(68-56)51-22-44(36(3)4)12-14-49(51)53-24-46(61(8,9)10)26-55(59(53)70)63-32-40-18-41(33-63)20-42(19-40)34-63/h11-14,21-28,35-42,69-70H,15-20,29-34H2,1-10H3.
What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol?
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol has a molecular weight of 948.31 g/mol, XLogP of 17.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-tert-butylphenol is sourced from PubChem (CID 154622654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).