2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol

C64H76F3NO2 — CID 166709278

IUPAC2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol
SMILESCc1cc(-c2ccc(C(C)C)cc2-c2cc(C(F)(F)F)cc(-c3cc(C(C)C)ccc3-c3cc(C)cc(C45CC6(C)CC(C)(CC(C)(C6)C4)C5)c3O)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C64H76F3NO2/c1-37(2)41-13-15-44(48-17-39(5)19-50(54(48)69)62-31-56(7)25-57(8,32-62)27-58(9,26-56)33-62)46(21-41)52-23-43(64(65,66)67)24-53(68-52)47-22-42(38(3)4)14-16-45(47)49-18-40(6)20-51(55(49)70)63-34-59(10)28-60(11,35-63)30-61(12,29-59)36-63/h13-24,37-38,69-70H,25-36H2,1-12H3
InChIKeyJNQQHPZQUGYJIZ-UHFFFAOYSA-N
MW948.31 g/mol
LogP18.32
Rot. Bonds8

About 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol

2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol (PubChem CID 166709278) has the molecular formula C64H76F3NO2 and a molecular weight of 948.31 g/mol. Its IUPAC name is 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol.

Molecular Properties

Compound Name2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol
PubChem CID166709278
Molecular FormulaC64H76F3NO2
Molecular Weight948.31 g/mol
Exact Mass947.58
IUPAC Name2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol
SMILESCc1cc(-c2ccc(C(C)C)cc2-c2cc(C(F)(F)F)cc(-c3cc(C(C)C)ccc3-c3cc(C)cc(C45CC6(C)CC(C)(CC(C)(C6)C4)C5)c3O)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C64H76F3NO2/c1-37(2)41-13-15-44(48-17-39(5)19-50(54(48)69)62-31-56(7)25-57(8,32-62)27-58(9,26-56)33-62)46(21-41)52-23-43(64(65,66)67)24-53(68-52)47-22-42(38(3)4)14-16-45(47)49-18-40(6)20-51(55(49)70)63-34-59(10)28-60(11,35-63)30-61(12,29-59)36-63/h13-24,37-38,69-70H,25-36H2,1-12H3
InChIKeyJNQQHPZQUGYJIZ-UHFFFAOYSA-N
XLogP18.32
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 ≤ 518.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol?
The IUPAC name of 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol (CID 166709278) is 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol.
What is the SMILES notation for 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol?
The canonical SMILES for 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol is Cc1cc(-c2ccc(C(C)C)cc2-c2cc(C(F)(F)F)cc(-c3cc(C(C)C)ccc3-c3cc(C)cc(C45CC6(C)CC(C)(CC(C)(C6)C4)C5)c3O)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol?
The InChIKey is JNQQHPZQUGYJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76F3NO2/c1-37(2)41-13-15-44(48-17-39(5)19-50(54(48)69)62-31-56(7)25-57(8,32-62)27-58(9,26-56)33-62)46(21-41)52-23-43(64(65,66)67)24-53(68-52)47-22-42(38(3)4)14-16-45(47)49-18-40(6)20-51(55(49)70)63-34-59(10)28-60(11,35-63)30-61(12,29-59)36-63/h13-24,37-38,69-70H,25-36H2,1-12H3.
What are the key properties of 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol?
2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol has a molecular weight of 948.31 g/mol, XLogP of 18.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-propan-2-ylphenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol is sourced from PubChem (CID 166709278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).