4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol

C56H68F3NO2 — CID 155057873

IUPAC4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol
SMILESC=CCC(CC)CCc1cc(C(C)(C)C)cc(-c2ccc(C)cc2-c2cc(C(F)(F)F)cc(-c3cc(C)ccc3-c3cc(C(C)(C)C)cc(CCC(CC)CC=C)c3O)n2)c1O
InChIInChI=1S/C56H68F3NO2/c1-13-17-37(15-3)21-23-39-29-41(54(7,8)9)31-48(52(39)61)44-25-19-35(5)27-46(44)50-33-43(56(57,58)59)34-51(60-50)47-28-36(6)20-26-45(47)49-32-42(55(10,11)12)30-40(53(49)62)24-22-38(16-4)18-14-2/h13-14,19-20,25-34,37-38,61-62H,1-2,15-18,21-24H2,3-12H3
InChIKeyWUOURJCWHAQIQO-UHFFFAOYSA-N
MW844.16 g/mol
LogP16.46
Rot. Bonds16

About 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol

4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol (PubChem CID 155057873) has the molecular formula C56H68F3NO2 and a molecular weight of 844.16 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol
PubChem CID155057873
Molecular FormulaC56H68F3NO2
Molecular Weight844.16 g/mol
Exact Mass843.52
IUPAC Name4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol
SMILESC=CCC(CC)CCc1cc(C(C)(C)C)cc(-c2ccc(C)cc2-c2cc(C(F)(F)F)cc(-c3cc(C)ccc3-c3cc(C(C)(C)C)cc(CCC(CC)CC=C)c3O)n2)c1O
InChIInChI=1S/C56H68F3NO2/c1-13-17-37(15-3)21-23-39-29-41(54(7,8)9)31-48(52(39)61)44-25-19-35(5)27-46(44)50-33-43(56(57,58)59)34-51(60-50)47-28-36(6)20-26-45(47)49-32-42(55(10,11)12)30-40(53(49)62)24-22-38(16-4)18-14-2/h13-14,19-20,25-34,37-38,61-62H,1-2,15-18,21-24H2,3-12H3
InChIKeyWUOURJCWHAQIQO-UHFFFAOYSA-N
XLogP16.46
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.16
LogP ≤ 516.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol?
The IUPAC name of 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol (CID 155057873) is 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol is C=CCC(CC)CCc1cc(C(C)(C)C)cc(-c2ccc(C)cc2-c2cc(C(F)(F)F)cc(-c3cc(C)ccc3-c3cc(C(C)(C)C)cc(CCC(CC)CC=C)c3O)n2)c1O.
What is the InChIKey of 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol?
The InChIKey is WUOURJCWHAQIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68F3NO2/c1-13-17-37(15-3)21-23-39-29-41(54(7,8)9)31-48(52(39)61)44-25-19-35(5)27-46(44)50-33-43(56(57,58)59)34-51(60-50)47-28-36(6)20-26-45(47)49-32-42(55(10,11)12)30-40(53(49)62)24-22-38(16-4)18-14-2/h13-14,19-20,25-34,37-38,61-62H,1-2,15-18,21-24H2,3-12H3.
What are the key properties of 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol?
4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol has a molecular weight of 844.16 g/mol, XLogP of 16.46, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-3-(3-ethylhex-5-enyl)-2-hydroxyphenyl]-5-methylphenyl]-4-(trifluoromethyl)-2-pyridinyl]-4-methylphenyl]-6-(3-ethylhex-5-enyl)phenol is sourced from PubChem (CID 155057873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).