2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol

C31H44O — CID 87124942

IUPAC2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H44O/c1-18-5-25(29(2,3)4)28(32)27(31-15-22-9-23(16-31)11-24(10-22)17-31)26(18)30-12-19-6-20(13-30)8-21(7-19)14-30/h5,19-24,32H,6-17H2,1-4H3
InChIKeyFKZZEVBRLWOLLC-UHFFFAOYSA-N
MW432.69 g/mol
LogP7.93
Rot. Bonds2

About 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol

2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol (PubChem CID 87124942) has the molecular formula C31H44O and a molecular weight of 432.69 g/mol. Its IUPAC name is 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol
PubChem CID87124942
Molecular FormulaC31H44O
Molecular Weight432.69 g/mol
Exact Mass432.34
IUPAC Name2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H44O/c1-18-5-25(29(2,3)4)28(32)27(31-15-22-9-23(16-31)11-24(10-22)17-31)26(18)30-12-19-6-20(13-30)8-21(7-19)14-30/h5,19-24,32H,6-17H2,1-4H3
InChIKeyFKZZEVBRLWOLLC-UHFFFAOYSA-N
XLogP7.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol?
The IUPAC name of 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol (CID 87124942) is 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol?
The InChIKey is FKZZEVBRLWOLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O/c1-18-5-25(29(2,3)4)28(32)27(31-15-22-9-23(16-31)11-24(10-22)17-31)26(18)30-12-19-6-20(13-30)8-21(7-19)14-30/h5,19-24,32H,6-17H2,1-4H3.
What are the key properties of 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol?
2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol has a molecular weight of 432.69 g/mol, XLogP of 7.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 87124942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).