1,3,5-triethynyladamantane

C16H16 — CID 19833521

IUPAC1,3,5-triethynyladamantane
SMILESC#CC12CC3CC(C#C)(C1)CC(C#C)(C3)C2
InChIInChI=1S/C16H16/c1-4-14-7-13-8-15(5-2,10-14)12-16(6-3,9-13)11-14/h1-3,13H,7-12H2
InChIKeyLLHOGKYDKODBOS-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.84
Rot. Bonds

About 1,3,5-triethynyladamantane

1,3,5-triethynyladamantane (PubChem CID 19833521) has the molecular formula C16H16 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1,3,5-triethynyladamantane.

Molecular Properties

Compound Name1,3,5-triethynyladamantane
PubChem CID19833521
Molecular FormulaC16H16
Molecular Weight208.30 g/mol
Exact Mass208.13
IUPAC Name1,3,5-triethynyladamantane
SMILESC#CC12CC3CC(C#C)(C1)CC(C#C)(C3)C2
InChIInChI=1S/C16H16/c1-4-14-7-13-8-15(5-2,10-14)12-16(6-3,9-13)11-14/h1-3,13H,7-12H2
InChIKeyLLHOGKYDKODBOS-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.84
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

1-Ethynyladamantane
CID 594781
1-(Prop-2-yn-1-yl)adamantane
CID 12859733
1,3-di-n-Propyladamantane
CID 600830
1,1'-(Ethyne-1,2-diyl)di(tricyclo[3.3.1.1~3,7~]decane)
CID 338285
1-n-Hexyladamantane
CID 585171
1-Ethynyl-3,5-dimethyladamantane
CID 599346
1,8-Bis-(1-adamantyl)-1,3,5,7-octatetrayne
CID 59154322
1-(1-Fluoroprop-2-ynyl)adamantane
CID 122369016
1-(1,1-Difluoronon-2-ynyl)adamantane
CID 177852877
1-Buta-1,3-diynyladamantane
CID 101005491
1-[6-(1-Adamantyl)hexa-1,3,5-triynyl]adamantane
CID 101005493
n-Heptyladamantane
CID 12572515

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triethynyladamantane?
The IUPAC name of 1,3,5-triethynyladamantane (CID 19833521) is 1,3,5-triethynyladamantane.
What is the SMILES notation for 1,3,5-triethynyladamantane?
The canonical SMILES for 1,3,5-triethynyladamantane is C#CC12CC3CC(C#C)(C1)CC(C#C)(C3)C2.
What is the InChIKey of 1,3,5-triethynyladamantane?
The InChIKey is LLHOGKYDKODBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16/c1-4-14-7-13-8-15(5-2,10-14)12-16(6-3,9-13)11-14/h1-3,13H,7-12H2.
What are the key properties of 1,3,5-triethynyladamantane?
1,3,5-triethynyladamantane has a molecular weight of 208.30 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triethynyladamantane is sourced from PubChem (CID 19833521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).