1,2,4-tris(1-adamantyl)imidazole

C33H46N2 — CID 69224042

IUPAC1,2,4-tris(1-adamantyl)imidazole
SMILESc1c(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)n1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H46N2/c1-20-2-22-3-21(1)11-31(10-20,12-22)29-19-35(33-16-26-7-27(17-33)9-28(8-26)18-33)30(34-29)32-13-23-4-24(14-32)6-25(5-23)15-32/h19-28H,1-18H2
InChIKeyRBEYLZFTOIXRCB-UHFFFAOYSA-N
MW470.75 g/mol
LogP7.74
Rot. Bonds3

About 1,2,4-tris(1-adamantyl)imidazole

1,2,4-tris(1-adamantyl)imidazole (PubChem CID 69224042) has the molecular formula C33H46N2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 1,2,4-tris(1-adamantyl)imidazole.

Molecular Properties

Compound Name1,2,4-tris(1-adamantyl)imidazole
PubChem CID69224042
Molecular FormulaC33H46N2
Molecular Weight470.75 g/mol
Exact Mass470.37
IUPAC Name1,2,4-tris(1-adamantyl)imidazole
SMILESc1c(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)n1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H46N2/c1-20-2-22-3-21(1)11-31(10-20,12-22)29-19-35(33-16-26-7-27(17-33)9-28(8-26)18-33)30(34-29)32-13-23-4-24(14-32)6-25(5-23)15-32/h19-28H,1-18H2
InChIKeyRBEYLZFTOIXRCB-UHFFFAOYSA-N
XLogP7.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-tris(1-adamantyl)imidazole?
The IUPAC name of 1,2,4-tris(1-adamantyl)imidazole (CID 69224042) is 1,2,4-tris(1-adamantyl)imidazole.
What is the SMILES notation for 1,2,4-tris(1-adamantyl)imidazole?
The canonical SMILES for 1,2,4-tris(1-adamantyl)imidazole is c1c(C23CC4CC(CC(C4)C2)C3)nc(C23CC4CC(CC(C4)C2)C3)n1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,2,4-tris(1-adamantyl)imidazole?
The InChIKey is RBEYLZFTOIXRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2/c1-20-2-22-3-21(1)11-31(10-20,12-22)29-19-35(33-16-26-7-27(17-33)9-28(8-26)18-33)30(34-29)32-13-23-4-24(14-32)6-25(5-23)15-32/h19-28H,1-18H2.
What are the key properties of 1,2,4-tris(1-adamantyl)imidazole?
1,2,4-tris(1-adamantyl)imidazole has a molecular weight of 470.75 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris(1-adamantyl)imidazole is sourced from PubChem (CID 69224042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).