2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride

C28H26Cl2O2 — CID 141149743

IUPAC2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride
SMILESCC12CC3CC(C)(C1)CC(c1ccc(C#Cc4c(C(=O)Cl)cccc4C(=O)Cl)cc1)(C3)C2
InChIInChI=1S/C28H26Cl2O2/c1-26-12-19-13-27(2,15-26)17-28(14-19,16-26)20-9-6-18(7-10-20)8-11-21-22(24(29)31)4-3-5-23(21)25(30)32/h3-7,9-10,19H,12-17H2,1-2H3
InChIKeyLCSCFUFQZXTBRK-UHFFFAOYSA-N
MW465.42 g/mol
LogP7.09
Rot. Bonds3

About 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride

2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride (PubChem CID 141149743) has the molecular formula C28H26Cl2O2 and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride
PubChem CID141149743
Molecular FormulaC28H26Cl2O2
Molecular Weight465.42 g/mol
Exact Mass464.13
IUPAC Name2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride
SMILESCC12CC3CC(C)(C1)CC(c1ccc(C#Cc4c(C(=O)Cl)cccc4C(=O)Cl)cc1)(C3)C2
InChIInChI=1S/C28H26Cl2O2/c1-26-12-19-13-27(2,15-26)17-28(14-19,16-26)20-9-6-18(7-10-20)8-11-21-22(24(29)31)4-3-5-23(21)25(30)32/h3-7,9-10,19H,12-17H2,1-2H3
InChIKeyLCSCFUFQZXTBRK-UHFFFAOYSA-N
XLogP7.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate
CID 69273926
2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxylic acid
CID 137435972
4-(3,5-dimethyl-1-adamantyl)-2-[5-(3,5-dimethyl-1-adamantyl)-2-hydroxyphenyl]phenol
CID 67507205
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
CID 155134523
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369
4-[4-(1-adamantyl)phenyl]-2-methylbut-3-yn-2-ol
CID 11666488
1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine
CID 5032865

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride?
The IUPAC name of 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride (CID 141149743) is 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride is CC12CC3CC(C)(C1)CC(c1ccc(C#Cc4c(C(=O)Cl)cccc4C(=O)Cl)cc1)(C3)C2.
What is the InChIKey of 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride?
The InChIKey is LCSCFUFQZXTBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2O2/c1-26-12-19-13-27(2,15-26)17-28(14-19,16-26)20-9-6-18(7-10-20)8-11-21-22(24(29)31)4-3-5-23(21)25(30)32/h3-7,9-10,19H,12-17H2,1-2H3.
What are the key properties of 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride?
2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride has a molecular weight of 465.42 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 141149743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).