2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol

C27H27F6NO — CID 135765476

IUPAC2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H27F6NO/c1-24(2,3)16-13-19(23(35)20(14-16)25(4,5)6)22-9-7-8-21(34-22)15-10-17(26(28,29)30)12-18(11-15)27(31,32)33/h7-14,35H,1-6H3
InChIKeyZWOLDNPFQDOXKB-UHFFFAOYSA-N
MW495.51 g/mol
LogP8.75
Rot. Bonds2

About 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol

2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol (PubChem CID 135765476) has the molecular formula C27H27F6NO and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
PubChem CID135765476
Molecular FormulaC27H27F6NO
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H27F6NO/c1-24(2,3)16-13-19(23(35)20(14-16)25(4,5)6)22-9-7-8-21(34-22)15-10-17(26(28,29)30)12-18(11-15)27(31,32)33/h7-14,35H,1-6H3
InChIKeyZWOLDNPFQDOXKB-UHFFFAOYSA-N
XLogP8.75
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol (CID 135765476) is 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(-c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
The InChIKey is ZWOLDNPFQDOXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO/c1-24(2,3)16-13-19(23(35)20(14-16)25(4,5)6)22-9-7-8-21(34-22)15-10-17(26(28,29)30)12-18(11-15)27(31,32)33/h7-14,35H,1-6H3.
What are the key properties of 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol?
2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol has a molecular weight of 495.51 g/mol, XLogP of 8.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 135765476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).