2,3,6-tris(1-adamantyl)-4-methylphenol

C37H50O — CID 87124838

IUPAC2,3,6-tris(1-adamantyl)-4-methylphenol
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H50O/c1-21-2-31(35-12-22-3-23(13-35)5-24(4-22)14-35)34(38)33(37-18-28-9-29(19-37)11-30(10-28)20-37)32(21)36-15-25-6-26(16-36)8-27(7-25)17-36/h2,22-30,38H,3-20H2,1H3
InChIKeyMWFYPRHJPVFBMQ-UHFFFAOYSA-N
MW510.81 g/mol
LogP9.10
Rot. Bonds3

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

2,3,6-tris(1-adamantyl)-4-methylphenol (PubChem CID 87124838) has the molecular formula C37H50O and a molecular weight of 510.81 g/mol. Its IUPAC name is 2,3,6-tris(1-adamantyl)-4-methylphenol.

Molecular Properties

Compound Name2,3,6-tris(1-adamantyl)-4-methylphenol
PubChem CID87124838
Molecular FormulaC37H50O
Molecular Weight510.81 g/mol
Exact Mass510.39
IUPAC Name2,3,6-tris(1-adamantyl)-4-methylphenol
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C37H50O/c1-21-2-31(35-12-22-3-23(13-35)5-24(4-22)14-35)34(38)33(37-18-28-9-29(19-37)11-30(10-28)20-37)32(21)36-15-25-6-26(16-36)8-27(7-25)17-36/h2,22-30,38H,3-20H2,1H3
InChIKeyMWFYPRHJPVFBMQ-UHFFFAOYSA-N
XLogP9.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.81
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol
CID 87124942
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
2,3,4-tris(1-adamantyl)-6-tert-butylphenol
CID 87124943
2,4,5-tris(1-adamantyl)benzene-1,3-diol
CID 87124845
2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol
CID 87124844
2,6-bis(1-adamantyl)-4-propan-2-ylphenol
CID 87124603
2,6-bis(1-adamantyl)phenol
CID 14169592
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
CID 87124749
2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
CID 87124806
3,5-bis(1-adamantyl)-2-methylphenol
CID 66722141
1-(4-bromo-2-methylphenyl)adamantane
CID 169055099

Frequently Asked Questions

What is the IUPAC name of 2,3,6-tris(1-adamantyl)-4-methylphenol?
The IUPAC name of 2,3,6-tris(1-adamantyl)-4-methylphenol (CID 87124838) is 2,3,6-tris(1-adamantyl)-4-methylphenol.
What is the SMILES notation for 2,3,6-tris(1-adamantyl)-4-methylphenol?
The canonical SMILES for 2,3,6-tris(1-adamantyl)-4-methylphenol is Cc1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3,6-tris(1-adamantyl)-4-methylphenol?
The InChIKey is MWFYPRHJPVFBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O/c1-21-2-31(35-12-22-3-23(13-35)5-24(4-22)14-35)34(38)33(37-18-28-9-29(19-37)11-30(10-28)20-37)32(21)36-15-25-6-26(16-36)8-27(7-25)17-36/h2,22-30,38H,3-20H2,1H3.
What are the key properties of 2,3,6-tris(1-adamantyl)-4-methylphenol?
2,3,6-tris(1-adamantyl)-4-methylphenol has a molecular weight of 510.81 g/mol, XLogP of 9.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-tris(1-adamantyl)-4-methylphenol is sourced from PubChem (CID 87124838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).