6-(1-adamantyl)-4-bromo-1H-benzimidazole

C17H19BrN2 — CID 91679725

IUPAC6-(1-adamantyl)-4-bromo-1H-benzimidazole
SMILESBrc1cc(C23CC4CC(CC(C4)C2)C3)cc2[nH]cnc12
InChIInChI=1S/C17H19BrN2/c18-14-4-13(5-15-16(14)20-9-19-15)17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,9-12H,1-3,6-8H2,(H,19,20)
InChIKeyTXJSGNZXKRTXGT-UHFFFAOYSA-N
MW331.26 g/mol
LogP4.79
Rot. Bonds1

About 6-(1-adamantyl)-4-bromo-1H-benzimidazole

6-(1-adamantyl)-4-bromo-1H-benzimidazole (PubChem CID 91679725) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 6-(1-adamantyl)-4-bromo-1H-benzimidazole.

Molecular Properties

Compound Name6-(1-adamantyl)-4-bromo-1H-benzimidazole
PubChem CID91679725
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name6-(1-adamantyl)-4-bromo-1H-benzimidazole
SMILESBrc1cc(C23CC4CC(CC(C4)C2)C3)cc2[nH]cnc12
InChIInChI=1S/C17H19BrN2/c18-14-4-13(5-15-16(14)20-9-19-15)17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,9-12H,1-3,6-8H2,(H,19,20)
InChIKeyTXJSGNZXKRTXGT-UHFFFAOYSA-N
XLogP4.79
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-4-bromo-1H-benzimidazole?
The IUPAC name of 6-(1-adamantyl)-4-bromo-1H-benzimidazole (CID 91679725) is 6-(1-adamantyl)-4-bromo-1H-benzimidazole.
What is the SMILES notation for 6-(1-adamantyl)-4-bromo-1H-benzimidazole?
The canonical SMILES for 6-(1-adamantyl)-4-bromo-1H-benzimidazole is Brc1cc(C23CC4CC(CC(C4)C2)C3)cc2[nH]cnc12.
What is the InChIKey of 6-(1-adamantyl)-4-bromo-1H-benzimidazole?
The InChIKey is TXJSGNZXKRTXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2/c18-14-4-13(5-15-16(14)20-9-19-15)17-6-10-1-11(7-17)3-12(2-10)8-17/h4-5,9-12H,1-3,6-8H2,(H,19,20).
What are the key properties of 6-(1-adamantyl)-4-bromo-1H-benzimidazole?
6-(1-adamantyl)-4-bromo-1H-benzimidazole has a molecular weight of 331.26 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-4-bromo-1H-benzimidazole is sourced from PubChem (CID 91679725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).