1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane

C36H38 — CID 102385939

IUPAC1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane
SMILESC(#CC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(C#CC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C36H38/c1-5-33(6-2-25(1)9-11-35-19-27-13-28(20-35)15-29(14-27)21-35)34-7-3-26(4-8-34)10-12-36-22-30-16-31(23-36)18-32(17-30)24-36/h1-8,27-32H,13-24H2
InChIKeyVMONLTNRGGFUBR-UHFFFAOYSA-N
MW470.70 g/mol
LogP8.49
Rot. Bonds1

About 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane

1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane (PubChem CID 102385939) has the molecular formula C36H38 and a molecular weight of 470.70 g/mol. Its IUPAC name is 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane.

Molecular Properties

Compound Name1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane
PubChem CID102385939
Molecular FormulaC36H38
Molecular Weight470.70 g/mol
Exact Mass470.30
IUPAC Name1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane
SMILESC(#CC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(C#CC34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C36H38/c1-5-33(6-2-25(1)9-11-35-19-27-13-28(20-35)15-29(14-27)21-35)34-7-3-26(4-8-34)10-12-36-22-30-16-31(23-36)18-32(17-30)24-36/h1-8,27-32H,13-24H2
InChIKeyVMONLTNRGGFUBR-UHFFFAOYSA-N
XLogP8.49
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 ≤ 58.49
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

4-[2-(1-adamantyl)ethynyl]benzoyl chloride
CID 86076473
5-[2-(1-adamantyl)ethynyl]-2-[2-[4-[2-(1-adamantyl)ethynyl]-2-carboxyphenyl]propan-2-yl]benzoic acid
CID 141251911
dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
CID 173077256
1-[2-[2,3,4,5,6-pentakis(1-adamantyl)phenyl]ethynyl]adamantane
CID 91111791
1-(2-phenylethynyl)-2-[3-(2-phenylethynyl)-1-adamantyl]adamantane
CID 90932908
1-[8-(1-adamantyl)octa-1,3,5,7-tetraynyl]adamantane
CID 59154322
2-amino-5-[4-[2,7-bis[2-(1-adamantyl)ethynyl]-9-[4-(4-amino-3-hydroxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phenol
CID 67520398
1,3-dimethyl-5-(2-phenylethynyl)adamantane
CID 123425542
1-phenyl-2,2-bis(2-phenylethynyl)adamantane
CID 90848375
3-[2-(1-adamantyl)ethynyl]-5-[2-[3-[2-(1-adamantyl)ethynyl]-5-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 141149711
3-[4-[3-(1-adamantyl)-4-methylphenyl]phenyl]prop-2-ynoic acid
CID 167707897
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane?
The IUPAC name of 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane (CID 102385939) is 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane.
What is the SMILES notation for 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane?
The canonical SMILES for 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane is C(#CC12CC3CC(CC(C3)C1)C2)c1ccc(-c2ccc(C#CC34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane?
The InChIKey is VMONLTNRGGFUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38/c1-5-33(6-2-25(1)9-11-35-19-27-13-28(20-35)15-29(14-27)21-35)34-7-3-26(4-8-34)10-12-36-22-30-16-31(23-36)18-32(17-30)24-36/h1-8,27-32H,13-24H2.
What are the key properties of 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane?
1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane has a molecular weight of 470.70 g/mol, XLogP of 8.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[2-(1-adamantyl)ethynyl]phenyl]phenyl]ethynyl]adamantane is sourced from PubChem (CID 102385939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).