1-bromo-3-(3-bromo-1-adamantyl)adamantane

C20H28Br2 — CID 22660516

IUPAC1-bromo-3-(3-bromo-1-adamantyl)adamantane
SMILESBrC12CC3CC(C1)CC(C14CC5CC(CC(Br)(C5)C1)C4)(C3)C2
InChIInChI=1S/C20H28Br2/c21-19-7-13-1-14(8-19)4-17(3-13,11-19)18-5-15-2-16(6-18)10-20(22,9-15)12-18/h13-16H,1-12H2
InChIKeyFSPYCPSJFWEANU-UHFFFAOYSA-N
MW428.25 g/mol
LogP6.45
Rot. Bonds1

About 1-bromo-3-(3-bromo-1-adamantyl)adamantane

1-bromo-3-(3-bromo-1-adamantyl)adamantane (PubChem CID 22660516) has the molecular formula C20H28Br2 and a molecular weight of 428.25 g/mol. Its IUPAC name is 1-bromo-3-(3-bromo-1-adamantyl)adamantane.

Molecular Properties

Compound Name1-bromo-3-(3-bromo-1-adamantyl)adamantane
PubChem CID22660516
Molecular FormulaC20H28Br2
Molecular Weight428.25 g/mol
Exact Mass426.06
IUPAC Name1-bromo-3-(3-bromo-1-adamantyl)adamantane
SMILESBrC12CC3CC(C1)CC(C14CC5CC(CC(Br)(C5)C1)C4)(C3)C2
InChIInChI=1S/C20H28Br2/c21-19-7-13-1-14(8-19)4-17(3-13,11-19)18-5-15-2-16(6-18)10-20(22,9-15)12-18/h13-16H,1-12H2
InChIKeyFSPYCPSJFWEANU-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromo-1-adamantyl)adamantane?
The IUPAC name of 1-bromo-3-(3-bromo-1-adamantyl)adamantane (CID 22660516) is 1-bromo-3-(3-bromo-1-adamantyl)adamantane.
What is the SMILES notation for 1-bromo-3-(3-bromo-1-adamantyl)adamantane?
The canonical SMILES for 1-bromo-3-(3-bromo-1-adamantyl)adamantane is BrC12CC3CC(C1)CC(C14CC5CC(CC(Br)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-bromo-3-(3-bromo-1-adamantyl)adamantane?
The InChIKey is FSPYCPSJFWEANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Br2/c21-19-7-13-1-14(8-19)4-17(3-13,11-19)18-5-15-2-16(6-18)10-20(22,9-15)12-18/h13-16H,1-12H2.
What are the key properties of 1-bromo-3-(3-bromo-1-adamantyl)adamantane?
1-bromo-3-(3-bromo-1-adamantyl)adamantane has a molecular weight of 428.25 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromo-1-adamantyl)adamantane is sourced from PubChem (CID 22660516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).