2,4,5-tris(1-adamantyl)-3,6-dimethylphenol

C38H52O — CID 87124806

IUPAC2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
SMILESCc1c(O)c(C23CC4CC(CC(C4)C2)C3)c(C)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H52O/c1-21-32(36-12-23-3-24(13-36)5-25(4-23)14-36)33(37-15-26-6-27(16-37)8-28(7-26)17-37)22(2)35(39)34(21)38-18-29-9-30(19-38)11-31(10-29)20-38/h23-31,39H,3-20H2,1-2H3
InChIKeyAYBRTZAXABIOIH-UHFFFAOYSA-N
MW524.83 g/mol
LogP9.41
Rot. Bonds3

About 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol

2,4,5-tris(1-adamantyl)-3,6-dimethylphenol (PubChem CID 87124806) has the molecular formula C38H52O and a molecular weight of 524.83 g/mol. Its IUPAC name is 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol.

Molecular Properties

Compound Name2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
PubChem CID87124806
Molecular FormulaC38H52O
Molecular Weight524.83 g/mol
Exact Mass524.40
IUPAC Name2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
SMILESCc1c(O)c(C23CC4CC(CC(C4)C2)C3)c(C)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H52O/c1-21-32(36-12-23-3-24(13-36)5-25(4-23)14-36)33(37-15-26-6-27(16-37)8-28(7-26)17-37)22(2)35(39)34(21)38-18-29-9-30(19-38)11-31(10-29)20-38/h23-31,39H,3-20H2,1-2H3
InChIKeyAYBRTZAXABIOIH-UHFFFAOYSA-N
XLogP9.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
trans-Ferruginol
CID 442027
(+)-Totarol
CID 92783
1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CID 74370
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905
Pentamethylphenol
CID 17783
4b,5,6,7,8,8a,9,10-Octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-2-phenanthrenol
CID 326995
Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
CID 14228559
Nsc157469
CID 291903
Podototarin
CID 5320650
2-(1-Adamantyl)-4-methylphenol
CID 617992
DELTA6-Dehydroferruginol
CID 14165048

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol?
The IUPAC name of 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol (CID 87124806) is 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol.
What is the SMILES notation for 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol?
The canonical SMILES for 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol is Cc1c(O)c(C23CC4CC(CC(C4)C2)C3)c(C)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol?
The InChIKey is AYBRTZAXABIOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O/c1-21-32(36-12-23-3-24(13-36)5-25(4-23)14-36)33(37-15-26-6-27(16-37)8-28(7-26)17-37)22(2)35(39)34(21)38-18-29-9-30(19-38)11-31(10-29)20-38/h23-31,39H,3-20H2,1-2H3.
What are the key properties of 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol?
2,4,5-tris(1-adamantyl)-3,6-dimethylphenol has a molecular weight of 524.83 g/mol, XLogP of 9.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(1-adamantyl)-3,6-dimethylphenol is sourced from PubChem (CID 87124806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).