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

C60H68F3NO2 — CID 154622621

IUPAC2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol
SMILESCc1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(-c2cc(C(F)(F)F)cc(-c3cc(C)ccc3-c3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)c1
InChIInChI=1S/C60H68F3NO2/c1-33-9-11-44(48-21-41(56(3,4)5)23-50(54(48)65)58-27-35-15-36(28-58)17-37(16-35)29-58)46(13-33)52-25-43(60(61,62)63)26-53(64-52)47-14-34(2)10-12-45(47)49-22-42(57(6,7)8)24-51(55(49)66)59-30-38-18-39(31-59)20-40(19-38)32-59/h9-14,21-26,35-40,65-66H,15-20,27-32H2,1-8H3
InChIKeyVWBVGOIPGNRABT-UHFFFAOYSA-N
MW892.20 g/mol
LogP16.33
Rot. Bonds6

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

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol (PubChem CID 154622621) has the molecular formula C60H68F3NO2 and a molecular weight of 892.20 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol
PubChem CID154622621
Molecular FormulaC60H68F3NO2
Molecular Weight892.20 g/mol
Exact Mass891.52
IUPAC Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol
SMILESCc1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(-c2cc(C(F)(F)F)cc(-c3cc(C)ccc3-c3cc(C(C)(C)C)cc(C45CC6CC(CC(C6)C4)C5)c3O)n2)c1
InChIInChI=1S/C60H68F3NO2/c1-33-9-11-44(48-21-41(56(3,4)5)23-50(54(48)65)58-27-35-15-36(28-58)17-37(16-35)29-58)46(13-33)52-25-43(60(61,62)63)26-53(64-52)47-14-34(2)10-12-45(47)49-22-42(57(6,7)8)24-51(55(49)66)59-30-38-18-39(31-59)20-40(19-38)32-59/h9-14,21-26,35-40,65-66H,15-20,27-32H2,1-8H3
InChIKeyVWBVGOIPGNRABT-UHFFFAOYSA-N
XLogP16.33
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.20
LogP ≤ 516.33
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-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol (CID 154622621) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-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-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol is Cc1ccc(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c(-c2cc(C(F)(F)F)cc(-c3cc(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-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol?
The InChIKey is VWBVGOIPGNRABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68F3NO2/c1-33-9-11-44(48-21-41(56(3,4)5)23-50(54(48)65)58-27-35-15-36(28-58)17-37(16-35)29-58)46(13-33)52-25-43(60(61,62)63)26-53(64-52)47-14-34(2)10-12-45(47)49-22-42(57(6,7)8)24-51(55(49)66)59-30-38-18-39(31-59)20-40(19-38)32-59/h9-14,21-26,35-40,65-66H,15-20,27-32H2,1-8H3.
What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol?
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol has a molecular weight of 892.20 g/mol, XLogP of 16.33, 6 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-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-4-tert-butylphenol is sourced from PubChem (CID 154622621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).