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

C61H73NO2 — CID 176718289

IUPAC2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol
SMILESCCCCc1cc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)nc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c1
InChIInChI=1S/C61H73NO2/c1-8-9-14-37-25-54(48-17-12-10-15-46(48)50-27-44(58(2,3)4)29-52(56(50)63)60-31-38-19-39(32-60)21-40(20-38)33-60)62-55(26-37)49-18-13-11-16-47(49)51-28-45(59(5,6)7)30-53(57(51)64)61-34-41-22-42(35-61)24-43(23-41)36-61/h10-13,15-18,25-30,38-43,63-64H,8-9,14,19-24,31-36H2,1-7H3
InChIKeyJOFUXXPCMFHMBB-UHFFFAOYSA-N
MW852.26 g/mol
LogP16.03
Rot. Bonds9

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

2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol (PubChem CID 176718289) has the molecular formula C61H73NO2 and a molecular weight of 852.26 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol
PubChem CID176718289
Molecular FormulaC61H73NO2
Molecular Weight852.26 g/mol
Exact Mass851.56
IUPAC Name2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol
SMILESCCCCc1cc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)nc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c1
InChIInChI=1S/C61H73NO2/c1-8-9-14-37-25-54(48-17-12-10-15-46(48)50-27-44(58(2,3)4)29-52(56(50)63)60-31-38-19-39(32-60)21-40(20-38)33-60)62-55(26-37)49-18-13-11-16-47(49)51-28-45(59(5,6)7)30-53(57(51)64)61-34-41-22-42(35-61)24-43(23-41)36-61/h10-13,15-18,25-30,38-43,63-64H,8-9,14,19-24,31-36H2,1-7H3
InChIKeyJOFUXXPCMFHMBB-UHFFFAOYSA-N
XLogP16.03
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.26
LogP ≤ 516.03
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]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol?
The IUPAC name of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol (CID 176718289) is 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol.
What is the SMILES notation for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol?
The canonical SMILES for 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol is CCCCc1cc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)nc(-c2ccccc2-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2O)c1.
What is the InChIKey of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol?
The InChIKey is JOFUXXPCMFHMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73NO2/c1-8-9-14-37-25-54(48-17-12-10-15-46(48)50-27-44(58(2,3)4)29-52(56(50)63)60-31-38-19-39(32-60)21-40(20-38)33-60)62-55(26-37)49-18-13-11-16-47(49)51-28-45(59(5,6)7)30-53(57(51)64)61-34-41-22-42(35-61)24-43(23-41)36-61/h10-13,15-18,25-30,38-43,63-64H,8-9,14,19-24,31-36H2,1-7H3.
What are the key properties of 2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol?
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol has a molecular weight of 852.26 g/mol, XLogP of 16.03, 9 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]phenyl]-4-butyl-2-pyridinyl]phenyl]-4-tert-butylphenol is sourced from PubChem (CID 176718289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).