2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol

C47H64O — CID 87124844

IUPAC2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol
SMILESCc1c(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C47H64O/c1-26-39(44-14-27-2-28(15-44)4-29(3-27)16-44)41(46-20-33-8-34(21-46)10-35(9-33)22-46)42(47-23-36-11-37(24-47)13-38(12-36)25-47)43(48)40(26)45-17-30-5-31(18-45)7-32(6-30)19-45/h27-38,48H,2-25H2,1H3
InChIKeyKKQCSDKTEYECNJ-UHFFFAOYSA-N
MW645.03 g/mol
LogP11.57
Rot. Bonds4

About 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol

2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol (PubChem CID 87124844) has the molecular formula C47H64O and a molecular weight of 645.03 g/mol. Its IUPAC name is 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol.

Molecular Properties

Compound Name2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol
PubChem CID87124844
Molecular FormulaC47H64O
Molecular Weight645.03 g/mol
Exact Mass644.50
IUPAC Name2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol
SMILESCc1c(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C47H64O/c1-26-39(44-14-27-2-28(15-44)4-29(3-27)16-44)41(46-20-33-8-34(21-46)10-35(9-33)22-46)42(47-23-36-11-37(24-47)13-38(12-36)25-47)43(48)40(26)45-17-30-5-31(18-45)7-32(6-30)19-45/h27-38,48H,2-25H2,1H3
InChIKeyKKQCSDKTEYECNJ-UHFFFAOYSA-N
XLogP11.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.03
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,5-tris(1-adamantyl)-3,6-dimethylphenol
CID 87124806
2,3,6-tris(1-adamantyl)-4-methylphenol
CID 87124838
2,3-bis(1-adamantyl)-6-tert-butyl-4-methylphenol
CID 87124942
2,4,5-tris(1-adamantyl)benzene-1,3-diol
CID 87124845
2-(1-adamantyl)benzene-1,3-diol
CID 22754692
1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane
CID 91111791
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
2,3,4-tris(1-adamantyl)-6-tert-butylphenol
CID 87124943
[6-(1-adamantyl)-2,3-dimethylphenyl]phosphane
CID 175207614
1-(5-methylcyclopenta-1,4-dien-1-yl)adamantane
CID 23107142
2,6-bis(1-adamantyl)phenol
CID 14169592
2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124678

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol?
The IUPAC name of 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol (CID 87124844) is 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol.
What is the SMILES notation for 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol?
The canonical SMILES for 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol is Cc1c(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol?
The InChIKey is KKQCSDKTEYECNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O/c1-26-39(44-14-27-2-28(15-44)4-29(3-27)16-44)41(46-20-33-8-34(21-46)10-35(9-33)22-46)42(47-23-36-11-37(24-47)13-38(12-36)25-47)43(48)40(26)45-17-30-5-31(18-45)7-32(6-30)19-45/h27-38,48H,2-25H2,1H3.
What are the key properties of 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol?
2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol has a molecular weight of 645.03 g/mol, XLogP of 11.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrakis(1-adamantyl)-5-methylphenol is sourced from PubChem (CID 87124844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).