dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate

C28H26K2O4 — CID 69273926

IUPACdipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate
SMILESCC12CC3CC(C)(C1)CC(c1ccc(C#Cc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc1)(C3)C2.[K+].[K+]
InChIInChI=1S/C28H28O4.2K/c1-26-12-20-13-27(2,15-26)17-28(14-20,16-26)23-7-5-18(6-8-23)3-4-19-9-21(24(29)30)11-22(10-19)25(31)32;;/h5-11,20H,12-17H2,1-2H3,(H,29,30)(H,31,32);;/q;2*+1/p-2
InChIKeyZKLHBNNFEOGVEM-UHFFFAOYSA-L
MW504.71 g/mol
LogP-2.93
Rot. Bonds3

About dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate

dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate (PubChem CID 69273926) has the molecular formula C28H26K2O4 and a molecular weight of 504.71 g/mol. Its IUPAC name is dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate
PubChem CID69273926
Molecular FormulaC28H26K2O4
Molecular Weight504.71 g/mol
Exact Mass504.11
IUPAC Namedipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate
SMILESCC12CC3CC(C)(C1)CC(c1ccc(C#Cc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc1)(C3)C2.[K+].[K+]
InChIInChI=1S/C28H28O4.2K/c1-26-12-20-13-27(2,15-26)17-28(14-20,16-26)23-7-5-18(6-8-23)3-4-19-9-21(24(29)30)11-22(10-19)25(31)32;;/h5-11,20H,12-17H2,1-2H3,(H,29,30)(H,31,32);;/q;2*+1/p-2
InChIKeyZKLHBNNFEOGVEM-UHFFFAOYSA-L
XLogP-2.93
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarbonyl chloride
CID 141149743
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-carboxylic acid
CID 137435972
1-(3,5-diethynylphenyl)-3,5-dimethyladamantane
CID 173077284
1-[4-(3,5-dimethyl-1-adamantyl)phenyl]sulfonylpiperidine
CID 5032865
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 22560601
(3R,5R)-3-methyl-5-phenyladamantane-1-carboxamide
CID 137435862
4-N-[4-(3,5-dimethyl-1-adamantyl)phenyl]benzene-1,4-diamine
CID 155134523
2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91607147
2-cyclohexyl-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432369

Frequently Asked Questions

What is the IUPAC name of dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate?
The IUPAC name of dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate (CID 69273926) is dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate is CC12CC3CC(C)(C1)CC(c1ccc(C#Cc4cc(C(=O)[O-])cc(C(=O)[O-])c4)cc1)(C3)C2.[K+].[K+].
What is the InChIKey of dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate?
The InChIKey is ZKLHBNNFEOGVEM-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H28O4.2K/c1-26-12-20-13-27(2,15-26)17-28(14-20,16-26)23-7-5-18(6-8-23)3-4-19-9-21(24(29)30)11-22(10-19)25(31)32;;/h5-11,20H,12-17H2,1-2H3,(H,29,30)(H,31,32);;/q;2*+1/p-2.
What are the key properties of dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate?
dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate has a molecular weight of 504.71 g/mol, XLogP of -2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;5-[2-[4-(3,5-dimethyl-1-adamantyl)phenyl]ethynyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 69273926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).