1-(1,3-diphenylprop-2-ynyl)adamantane

C25H26 — CID 175895400

IUPAC1-(1,3-diphenylprop-2-ynyl)adamantane
SMILESC(#CC(c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C25H26/c1-3-7-19(8-4-1)11-12-24(23-9-5-2-6-10-23)25-16-20-13-21(17-25)15-22(14-20)18-25/h1-10,20-22,24H,13-18H2
InChIKeyCZFPRUNJWVWZDI-UHFFFAOYSA-N
MW326.48 g/mol
LogP6.04
Rot. Bonds2

About 1-(1,3-diphenylprop-2-ynyl)adamantane

1-(1,3-diphenylprop-2-ynyl)adamantane (PubChem CID 175895400) has the molecular formula C25H26 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(1,3-diphenylprop-2-ynyl)adamantane.

Molecular Properties

Compound Name1-(1,3-diphenylprop-2-ynyl)adamantane
PubChem CID175895400
Molecular FormulaC25H26
Molecular Weight326.48 g/mol
Exact Mass326.20
IUPAC Name1-(1,3-diphenylprop-2-ynyl)adamantane
SMILESC(#CC(c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C25H26/c1-3-7-19(8-4-1)11-12-24(23-9-5-2-6-10-23)25-16-20-13-21(17-25)15-22(14-20)18-25/h1-10,20-22,24H,13-18H2
InChIKeyCZFPRUNJWVWZDI-UHFFFAOYSA-N
XLogP6.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 56.04
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-(1,3-diphenylprop-2-ynyl)adamantane?
The IUPAC name of 1-(1,3-diphenylprop-2-ynyl)adamantane (CID 175895400) is 1-(1,3-diphenylprop-2-ynyl)adamantane.
What is the SMILES notation for 1-(1,3-diphenylprop-2-ynyl)adamantane?
The canonical SMILES for 1-(1,3-diphenylprop-2-ynyl)adamantane is C(#CC(c1ccccc1)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-(1,3-diphenylprop-2-ynyl)adamantane?
The InChIKey is CZFPRUNJWVWZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26/c1-3-7-19(8-4-1)11-12-24(23-9-5-2-6-10-23)25-16-20-13-21(17-25)15-22(14-20)18-25/h1-10,20-22,24H,13-18H2.
What are the key properties of 1-(1,3-diphenylprop-2-ynyl)adamantane?
1-(1,3-diphenylprop-2-ynyl)adamantane has a molecular weight of 326.48 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diphenylprop-2-ynyl)adamantane is sourced from PubChem (CID 175895400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).