2,4,5-tris(1-adamantyl)benzene-1,3-diol

C36H48O2 — CID 87124845

IUPAC2,4,5-tris(1-adamantyl)benzene-1,3-diol
SMILESOc1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(O)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H48O2/c37-30-10-29(34-11-20-1-21(12-34)3-22(2-20)13-34)31(35-14-23-4-24(15-35)6-25(5-23)16-35)33(38)32(30)36-17-26-7-27(18-36)9-28(8-26)19-36/h10,20-28,37-38H,1-9,11-19H2
InChIKeyOUORSLSOTINGEE-UHFFFAOYSA-N
MW512.78 g/mol
LogP8.50
Rot. Bonds3

About 2,4,5-tris(1-adamantyl)benzene-1,3-diol

2,4,5-tris(1-adamantyl)benzene-1,3-diol (PubChem CID 87124845) has the molecular formula C36H48O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is 2,4,5-tris(1-adamantyl)benzene-1,3-diol.

Molecular Properties

Compound Name2,4,5-tris(1-adamantyl)benzene-1,3-diol
PubChem CID87124845
Molecular FormulaC36H48O2
Molecular Weight512.78 g/mol
Exact Mass512.37
IUPAC Name2,4,5-tris(1-adamantyl)benzene-1,3-diol
SMILESOc1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(O)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H48O2/c37-30-10-29(34-11-20-1-21(12-34)3-22(2-20)13-34)31(35-14-23-4-24(15-35)6-25(5-23)16-35)33(38)32(30)36-17-26-7-27(18-36)9-28(8-26)19-36/h10,20-28,37-38H,1-9,11-19H2
InChIKeyOUORSLSOTINGEE-UHFFFAOYSA-N
XLogP8.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(1-adamantyl)benzene-1,3-diol?
The IUPAC name of 2,4,5-tris(1-adamantyl)benzene-1,3-diol (CID 87124845) is 2,4,5-tris(1-adamantyl)benzene-1,3-diol.
What is the SMILES notation for 2,4,5-tris(1-adamantyl)benzene-1,3-diol?
The canonical SMILES for 2,4,5-tris(1-adamantyl)benzene-1,3-diol is Oc1cc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(O)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2,4,5-tris(1-adamantyl)benzene-1,3-diol?
The InChIKey is OUORSLSOTINGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O2/c37-30-10-29(34-11-20-1-21(12-34)3-22(2-20)13-34)31(35-14-23-4-24(15-35)6-25(5-23)16-35)33(38)32(30)36-17-26-7-27(18-36)9-28(8-26)19-36/h10,20-28,37-38H,1-9,11-19H2.
What are the key properties of 2,4,5-tris(1-adamantyl)benzene-1,3-diol?
2,4,5-tris(1-adamantyl)benzene-1,3-diol has a molecular weight of 512.78 g/mol, XLogP of 8.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(1-adamantyl)benzene-1,3-diol is sourced from PubChem (CID 87124845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).