1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane

C28H30 — CID 59154322

IUPAC1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane
SMILESC(C#CC#CC12CC3CC(CC(C3)C1)C2)#CC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30/c1(3-5-7-27-15-21-9-22(16-27)11-23(10-21)17-27)2-4-6-8-28-18-24-12-25(19-28)14-26(13-24)20-28/h21-26H,9-20H2
InChIKeyNZCFONTURATRPN-UHFFFAOYSA-N
MW366.55 g/mol
LogP5.43
Rot. Bonds

About 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane

1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane (PubChem CID 59154322) has the molecular formula C28H30 and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane.

Molecular Properties

Compound Name1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane
PubChem CID59154322
Molecular FormulaC28H30
Molecular Weight366.55 g/mol
Exact Mass366.23
IUPAC Name1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane
SMILESC(C#CC#CC12CC3CC(CC(C3)C1)C2)#CC#CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H30/c1(3-5-7-27-15-21-9-22(16-27)11-23(10-21)17-27)2-4-6-8-28-18-24-12-25(19-28)14-26(13-24)20-28/h21-26H,9-20H2
InChIKeyNZCFONTURATRPN-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane?
The IUPAC name of 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane (CID 59154322) is 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane.
What is the SMILES notation for 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane?
The canonical SMILES for 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane is C(C#CC#CC12CC3CC(CC(C3)C1)C2)#CC#CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane?
The InChIKey is NZCFONTURATRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30/c1(3-5-7-27-15-21-9-22(16-27)11-23(10-21)17-27)2-4-6-8-28-18-24-12-25(19-28)14-26(13-24)20-28/h21-26H,9-20H2.
What are the key properties of 1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane?
1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane has a molecular weight of 366.55 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-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane is sourced from PubChem (CID 59154322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).