1,3-dimethyl-5-(2-phenylethynyl)adamantane

C20H24 — CID 123425542

IUPAC1,3-dimethyl-5-(2-phenylethynyl)adamantane
SMILESCC12CC3CC(C)(C1)CC(C#Cc1ccccc1)(C3)C2
InChIInChI=1S/C20H24/c1-18-10-17-11-19(2,13-18)15-20(12-17,14-18)9-8-16-6-4-3-5-7-16/h3-7,17H,10-15H2,1-2H3
InChIKeyIAYFBLXNEXBTSU-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.03
Rot. Bonds

About 1,3-dimethyl-5-(2-phenylethynyl)adamantane

1,3-dimethyl-5-(2-phenylethynyl)adamantane (PubChem CID 123425542) has the molecular formula C20H24 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-phenylethynyl)adamantane.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-phenylethynyl)adamantane
PubChem CID123425542
Molecular FormulaC20H24
Molecular Weight264.41 g/mol
Exact Mass264.19
IUPAC Name1,3-dimethyl-5-(2-phenylethynyl)adamantane
SMILESCC12CC3CC(C)(C1)CC(C#Cc1ccccc1)(C3)C2
InChIInChI=1S/C20H24/c1-18-10-17-11-19(2,13-18)15-20(12-17,14-18)9-8-16-6-4-3-5-7-16/h3-7,17H,10-15H2,1-2H3
InChIKeyIAYFBLXNEXBTSU-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.03
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 1,3-dimethyl-5-(2-phenylethynyl)adamantane?
The IUPAC name of 1,3-dimethyl-5-(2-phenylethynyl)adamantane (CID 123425542) is 1,3-dimethyl-5-(2-phenylethynyl)adamantane.
What is the SMILES notation for 1,3-dimethyl-5-(2-phenylethynyl)adamantane?
The canonical SMILES for 1,3-dimethyl-5-(2-phenylethynyl)adamantane is CC12CC3CC(C)(C1)CC(C#Cc1ccccc1)(C3)C2.
What is the InChIKey of 1,3-dimethyl-5-(2-phenylethynyl)adamantane?
The InChIKey is IAYFBLXNEXBTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24/c1-18-10-17-11-19(2,13-18)15-20(12-17,14-18)9-8-16-6-4-3-5-7-16/h3-7,17H,10-15H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-phenylethynyl)adamantane?
1,3-dimethyl-5-(2-phenylethynyl)adamantane has a molecular weight of 264.41 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-phenylethynyl)adamantane is sourced from PubChem (CID 123425542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).