2-[2-(2-adamantyl)ethynyl]adamantane

C22H30 — CID 19857439

IUPAC2-[2-(2-adamantyl)ethynyl]adamantane
SMILESC(#CC1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30/c1(21-17-5-13-3-14(7-17)8-18(21)6-13)2-22-19-9-15-4-16(11-19)12-20(22)10-15/h13-22H,3-12H2
InChIKeyFTPPMCBXCZHACG-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.13
Rot. Bonds

About 2-[2-(2-adamantyl)ethynyl]adamantane

2-[2-(2-adamantyl)ethynyl]adamantane (PubChem CID 19857439) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-[2-(2-adamantyl)ethynyl]adamantane.

Molecular Properties

Compound Name2-[2-(2-adamantyl)ethynyl]adamantane
PubChem CID19857439
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name2-[2-(2-adamantyl)ethynyl]adamantane
SMILESC(#CC1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H30/c1(21-17-5-13-3-14(7-17)8-18(21)6-13)2-22-19-9-15-4-16(11-19)12-20(22)10-15/h13-22H,3-12H2
InChIKeyFTPPMCBXCZHACG-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
2-iodoadamantane
CID 584609
adamantane;ruthenium(2+)
CID 175795757
adamantane;hydrobromide
CID 68587587
adamantane;hydrate
CID 137498586
2-deuterio-2-(2-deuterio-2-adamantyl)adamantane
CID 10492446
(1S,4R,8S)-4-chlorotricyclo[4.3.1.13,8]undecane
CID 98539610
ethane;2-methyladamantane
CID 90765849
adamantane;azane;trihydrochloride
CID 172754322
adamantane;ethane
CID 90892828
adamantane;cycloheptane
CID 173136693
adamantane;hydrogen peroxide
CID 159706724

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-adamantyl)ethynyl]adamantane?
The IUPAC name of 2-[2-(2-adamantyl)ethynyl]adamantane (CID 19857439) is 2-[2-(2-adamantyl)ethynyl]adamantane.
What is the SMILES notation for 2-[2-(2-adamantyl)ethynyl]adamantane?
The canonical SMILES for 2-[2-(2-adamantyl)ethynyl]adamantane is C(#CC1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-(2-adamantyl)ethynyl]adamantane?
The InChIKey is FTPPMCBXCZHACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30/c1(21-17-5-13-3-14(7-17)8-18(21)6-13)2-22-19-9-15-4-16(11-19)12-20(22)10-15/h13-22H,3-12H2.
What are the key properties of 2-[2-(2-adamantyl)ethynyl]adamantane?
2-[2-(2-adamantyl)ethynyl]adamantane has a molecular weight of 294.48 g/mol, XLogP of 5.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-adamantyl)ethynyl]adamantane is sourced from PubChem (CID 19857439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).