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

C64H76F3NO2 — CID 175823900

IUPAC2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol
SMILESCc1cc(-c2ccc(C(C)C)cc2-c2cc(C(F)(F)F)cc(C3C4(C)C[C@]5(C)CC3(c3cc(C)cc(-c6ccc(C(C)C)cc6)c3O)C[C@@](C)(C4)C5)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C64H76F3NO2/c1-37(2)41-13-15-42(16-14-41)46-19-39(5)22-50(53(46)69)63-35-59(10)29-60(11,36-63)31-61(12,30-59)55(63)52-25-44(64(65,66)67)24-51(68-52)47-23-43(38(3)4)17-18-45(47)48-20-40(6)21-49(54(48)70)62-32-56(7)26-57(8,33-62)28-58(9,27-56)34-62/h13-25,37-38,55,69-70H,26-36H2,1-12H3/t55?,56?,57?,58?,59-,60-,61?,62?,63?/m1/s1
InChIKeyGSVHCBOPESNQKO-AHILZBKJSA-N
MW948.31 g/mol
LogP18.05
Rot. Bonds8

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

2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol (PubChem CID 175823900) has the molecular formula C64H76F3NO2 and a molecular weight of 948.31 g/mol. Its IUPAC name is 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol.

Molecular Properties

Compound Name2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol
PubChem CID175823900
Molecular FormulaC64H76F3NO2
Molecular Weight948.31 g/mol
Exact Mass947.58
IUPAC Name2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol
SMILESCc1cc(-c2ccc(C(C)C)cc2-c2cc(C(F)(F)F)cc(C3C4(C)C[C@]5(C)CC3(c3cc(C)cc(-c6ccc(C(C)C)cc6)c3O)C[C@@](C)(C4)C5)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/C64H76F3NO2/c1-37(2)41-13-15-42(16-14-41)46-19-39(5)22-50(53(46)69)63-35-59(10)29-60(11,36-63)31-61(12,30-59)55(63)52-25-44(64(65,66)67)24-51(68-52)47-23-43(38(3)4)17-18-45(47)48-20-40(6)21-49(54(48)70)62-32-56(7)26-57(8,33-62)28-58(9,27-56)34-62/h13-25,37-38,55,69-70H,26-36H2,1-12H3/t55?,56?,57?,58?,59-,60-,61?,62?,63?/m1/s1
InChIKeyGSVHCBOPESNQKO-AHILZBKJSA-N
XLogP18.05
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 ≤ 518.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol?
The IUPAC name of 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol (CID 175823900) is 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol.
What is the SMILES notation for 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol?
The canonical SMILES for 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol is Cc1cc(-c2ccc(C(C)C)cc2-c2cc(C(F)(F)F)cc(C3C4(C)C[C@]5(C)CC3(c3cc(C)cc(-c6ccc(C(C)C)cc6)c3O)C[C@@](C)(C4)C5)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol?
The InChIKey is GSVHCBOPESNQKO-AHILZBKJSA-N. The full InChI is InChI=1S/C64H76F3NO2/c1-37(2)41-13-15-42(16-14-41)46-19-39(5)22-50(53(46)69)63-35-59(10)29-60(11,36-63)31-61(12,30-59)55(63)52-25-44(64(65,66)67)24-51(68-52)47-23-43(38(3)4)17-18-45(47)48-20-40(6)21-49(54(48)70)62-32-56(7)26-57(8,33-62)28-58(9,27-56)34-62/h13-25,37-38,55,69-70H,26-36H2,1-12H3/t55?,56?,57?,58?,59-,60-,61?,62?,63?/m1/s1.
What are the key properties of 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol?
2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol has a molecular weight of 948.31 g/mol, XLogP of 18.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]-5-propan-2-ylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-3,5,7-trimethyl-1-adamantyl]-4-methyl-6-(4-propan-2-ylphenyl)phenol is sourced from PubChem (CID 175823900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).