1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane

C26H30 — CID 101005493

IUPAC1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane
SMILESC(#CC#CC12CC3CC(CC(C3)C1)C2)C#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30/c1(3-5-25-13-19-7-20(14-25)9-21(8-19)15-25)2-4-6-26-16-22-10-23(17-26)12-24(11-22)18-26/h19-24H,7-18H2
InChIKeyLASVLJNZOGRCBQ-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.43
Rot. Bonds

About 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane

1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane (PubChem CID 101005493) has the molecular formula C26H30 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane.

Molecular Properties

Compound Name1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane
PubChem CID101005493
Molecular FormulaC26H30
Molecular Weight342.53 g/mol
Exact Mass342.23
IUPAC Name1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane
SMILESC(#CC#CC12CC3CC(CC(C3)C1)C2)C#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30/c1(3-5-25-13-19-7-20(14-25)9-21(8-19)15-25)2-4-6-26-16-22-10-23(17-26)12-24(11-22)18-26/h19-24H,7-18H2
InChIKeyLASVLJNZOGRCBQ-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane?
The IUPAC name of 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane (CID 101005493) is 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane.
What is the SMILES notation for 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane?
The canonical SMILES for 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane is C(#CC#CC12CC3CC(CC(C3)C1)C2)C#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane?
The InChIKey is LASVLJNZOGRCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30/c1(3-5-25-13-19-7-20(14-25)9-21(8-19)15-25)2-4-6-26-16-22-10-23(17-26)12-24(11-22)18-26/h19-24H,7-18H2.
What are the key properties of 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane?
1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane has a molecular weight of 342.53 g/mol, XLogP of 5.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-adamantyl)hexa-1,3,5-triynyl]adamantane is sourced from PubChem (CID 101005493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).