1-(3,5-diethynylphenyl)-3,5-dimethyladamantane

C44H48 — CID 173077284

IUPAC1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(C)(CC(C)(C4)C2)C3)c1.C#Cc1cc(C#C)cc(C23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/2C22H24/c2*1-5-16-7-17(6-2)9-19(8-16)22-12-18-10-20(3,14-22)13-21(4,11-18)15-22/h2*1-2,7-9,18H,10-15H2,3-4H3
InChIKeyLLMGKRQDSLFTHE-UHFFFAOYSA-N
MW576.87 g/mol
LogP9.79
Rot. Bonds2

About 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane

1-(3,5-diethynylphenyl)-3,5-dimethyladamantane (PubChem CID 173077284) has the molecular formula C44H48 and a molecular weight of 576.87 g/mol. Its IUPAC name is 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane.

Molecular Properties

Compound Name1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
PubChem CID173077284
Molecular FormulaC44H48
Molecular Weight576.87 g/mol
Exact Mass576.38
IUPAC Name1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
SMILESC#Cc1cc(C#C)cc(C23CC4CC(C)(CC(C)(C4)C2)C3)c1.C#Cc1cc(C#C)cc(C23CC4CC(C)(CC(C)(C4)C2)C3)c1
InChIInChI=1S/2C22H24/c2*1-5-16-7-17(6-2)9-19(8-16)22-12-18-10-20(3,14-22)13-21(4,11-18)15-22/h2*1-2,7-9,18H,10-15H2,3-4H3
InChIKeyLLMGKRQDSLFTHE-UHFFFAOYSA-N
XLogP9.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 59.79
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-[3,5-bis(3,5-diethynylphenyl)-1-adamantyl]-3,5-bis(3,5-diethynylphenyl)adamantane
CID 90830510
4-(3,5-diethynylphenyl)-9-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 123521319
1-(3,5-diethynylphenyl)-3-[3-(3,5-diethynylphenyl)-1-adamantyl]adamantane
CID 90739523
1-(3,5-diethynylphenyl)-3-[3-[3-(3,5-diethynylphenyl)-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91477797
4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
CID 67507205
7-(3,5-diethynylphenyl)-1-[3-(3,5-diethynylphenyl)-1-adamantyl]-2,2,3,4-tetramethyladamantane
CID 158327251
4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
CID 155134523
2,6-bis(3,5-dimethyl-1-adamantyl)-4-methylthiopyrylium
CID 162407021
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
[4-[3-(4-cyanato-3-methylphenyl)-5-methyl-1-adamantyl]-2-methylphenyl] cyanate
CID 118338679
5-(3-methyl-1-adamantyl)benzene-1,3-diol
CID 141391616
dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate
CID 69273926

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane?
The IUPAC name of 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane (CID 173077284) is 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane.
What is the SMILES notation for 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane?
The canonical SMILES for 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane is C#Cc1cc(C#C)cc(C23CC4CC(C)(CC(C)(C4)C2)C3)c1.C#Cc1cc(C#C)cc(C23CC4CC(C)(CC(C)(C4)C2)C3)c1.
What is the InChIKey of 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane?
The InChIKey is LLMGKRQDSLFTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24/c2*1-5-16-7-17(6-2)9-19(8-16)22-12-18-10-20(3,14-22)13-21(4,11-18)15-22/h2*1-2,7-9,18H,10-15H2,3-4H3.
What are the key properties of 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane?
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane has a molecular weight of 576.87 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diethynylphenyl)-3,5-dimethyladamantane is sourced from PubChem (CID 173077284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).