1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane

C36H38 — CID 90932908

IUPAC1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane
SMILESC(#CC12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(C#Cc1ccccc1)C5)(C3)C2)c1ccccc1
InChIInChI=1S/C36H38/c1-3-7-26(8-4-1)11-13-34-19-30-16-31(20-34)24-36(23-30,25-34)33-32-17-28-15-29(18-32)22-35(33,21-28)14-12-27-9-5-2-6-10-27/h1-10,28-33H,15-25H2
InChIKeyLNVSHLFFMXXHNT-UHFFFAOYSA-N
MW470.70 g/mol
LogP8.12
Rot. Bonds1

About 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane

1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane (PubChem CID 90932908) has the molecular formula C36H38 and a molecular weight of 470.70 g/mol. Its IUPAC name is 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane.

Molecular Properties

Compound Name1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane
PubChem CID90932908
Molecular FormulaC36H38
Molecular Weight470.70 g/mol
Exact Mass470.30
IUPAC Name1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane
SMILESC(#CC12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(C#Cc1ccccc1)C5)(C3)C2)c1ccccc1
InChIInChI=1S/C36H38/c1-3-7-26(8-4-1)11-13-34-19-30-16-31(20-34)24-36(23-30,25-34)33-32-17-28-15-29(18-32)22-35(33,21-28)14-12-27-9-5-2-6-10-27/h1-10,28-33H,15-25H2
InChIKeyLNVSHLFFMXXHNT-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 58.12
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-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane
CID 102385939
1,3-dimethyl-5-(2-phenylethynyl)adamantane
CID 123425542
1-phenyl-2,2-bis(2-phenylethynyl)adamantane
CID 90848375
4-[2-(1-adamantyl)ethynyl]benzoyl chloride
CID 86076473
1-(1,3-diphenylprop-2-ynyl)adamantane
CID 175895400
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
CID 173077256
1,3-bis(4-ethynylphenyl)adamantane;1-[3,5-bis(2-phenylethynyl)phenyl]adamantane;1,3-bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]adamantane;1-bromo-3,5-diethynyladamantane;1-prop-2-ynyladamantane;1,2,5,7-tetrakis(2-phenylethynyl)adamantane;trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane
CID 159791120
2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
CID 14321527
1,7-bis(2-phenylethynyl)tricyclo[4.1.0.02,7]heptane
CID 14662042
2-(1-chlorocyclopropyl)ethynylbenzene
CID 15744343

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane?
The IUPAC name of 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane (CID 90932908) is 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane.
What is the SMILES notation for 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane?
The canonical SMILES for 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane is C(#CC12CC3CC(C1)CC(C1C4CC5CC(C4)CC1(C#Cc1ccccc1)C5)(C3)C2)c1ccccc1.
What is the InChIKey of 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane?
The InChIKey is LNVSHLFFMXXHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38/c1-3-7-26(8-4-1)11-13-34-19-30-16-31(20-34)24-36(23-30,25-34)33-32-17-28-15-29(18-32)22-35(33,21-28)14-12-27-9-5-2-6-10-27/h1-10,28-33H,15-25H2.
What are the key properties of 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane?
1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane has a molecular weight of 470.70 g/mol, XLogP of 8.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane is sourced from PubChem (CID 90932908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).