2,6-bis(1-adamantyl)-4-propan-2-ylphenol

C29H40O — CID 87124603

IUPAC2,6-bis(1-adamantyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H40O/c1-17(2)24-9-25(28-11-18-3-19(12-28)5-20(4-18)13-28)27(30)26(10-24)29-14-21-6-22(15-29)8-23(7-21)16-29/h9-10,17-23,30H,3-8,11-16H2,1-2H3
InChIKeyIGRMGXQFRWLLFJ-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.45
Rot. Bonds3

About 2,6-bis(1-adamantyl)-4-propan-2-ylphenol

2,6-bis(1-adamantyl)-4-propan-2-ylphenol (PubChem CID 87124603) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is 2,6-bis(1-adamantyl)-4-propan-2-ylphenol.

Molecular Properties

Compound Name2,6-bis(1-adamantyl)-4-propan-2-ylphenol
PubChem CID87124603
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name2,6-bis(1-adamantyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H40O/c1-17(2)24-9-25(28-11-18-3-19(12-28)5-20(4-18)13-28)27(30)26(10-24)29-14-21-6-22(15-29)8-23(7-21)16-29/h9-10,17-23,30H,3-8,11-16H2,1-2H3
InChIKeyIGRMGXQFRWLLFJ-UHFFFAOYSA-N
XLogP7.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(1-adamantyl)-4-propan-2-ylphenol?
The IUPAC name of 2,6-bis(1-adamantyl)-4-propan-2-ylphenol (CID 87124603) is 2,6-bis(1-adamantyl)-4-propan-2-ylphenol.
What is the SMILES notation for 2,6-bis(1-adamantyl)-4-propan-2-ylphenol?
The canonical SMILES for 2,6-bis(1-adamantyl)-4-propan-2-ylphenol is CC(C)c1cc(C23CC4CC(CC(C4)C2)C3)c(O)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 2,6-bis(1-adamantyl)-4-propan-2-ylphenol?
The InChIKey is IGRMGXQFRWLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O/c1-17(2)24-9-25(28-11-18-3-19(12-28)5-20(4-18)13-28)27(30)26(10-24)29-14-21-6-22(15-29)8-23(7-21)16-29/h9-10,17-23,30H,3-8,11-16H2,1-2H3.
What are the key properties of 2,6-bis(1-adamantyl)-4-propan-2-ylphenol?
2,6-bis(1-adamantyl)-4-propan-2-ylphenol has a molecular weight of 404.64 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(1-adamantyl)-4-propan-2-ylphenol is sourced from PubChem (CID 87124603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).