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

C41H38F6O4 — CID 141149711

IUPAC3-[2-(1-adamantyl)ethynyl]-5-[2-[3-[2-(1-adamantyl)ethynyl]-5-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1cc(C#CC23CC4CC(CC(C4)C2)C3)cc(C(c2cc(C#CC34CC5CC(CC(C5)C3)C4)cc(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C41H38F6O4/c42-40(43,44)39(41(45,46)47,33-13-23(11-31(15-33)35(48)49)1-3-37-17-25-5-26(18-37)7-27(6-25)19-37)34-14-24(12-32(16-34)36(50)51)2-4-38-20-28-8-29(21-38)10-30(9-28)22-38/h11-16,25-30H,5-10,17-22H2,(H,48,49)(H,50,51)
InChIKeyMBUMRYPIADQERQ-UHFFFAOYSA-N
MW708.74 g/mol
LogP9.63
Rot. Bonds4

About 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

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 (PubChem CID 141149711) has the molecular formula C41H38F6O4 and a molecular weight of 708.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(1-adamantyl)ethynyl]-5-[2-[3-[2-(1-adamantyl)ethynyl]-5-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
PubChem CID141149711
Molecular FormulaC41H38F6O4
Molecular Weight708.74 g/mol
Exact Mass708.27
IUPAC Name3-[2-(1-adamantyl)ethynyl]-5-[2-[3-[2-(1-adamantyl)ethynyl]-5-carboxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
SMILESO=C(O)c1cc(C#CC23CC4CC(CC(C4)C2)C3)cc(C(c2cc(C#CC34CC5CC(CC(C5)C3)C4)cc(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C41H38F6O4/c42-40(43,44)39(41(45,46)47,33-13-23(11-31(15-33)35(48)49)1-3-37-17-25-5-26(18-37)7-27(6-25)19-37)34-14-24(12-32(16-34)36(50)51)2-4-38-20-28-8-29(21-38)10-30(9-28)22-38/h11-16,25-30H,5-10,17-22H2,(H,48,49)(H,50,51)
InChIKeyMBUMRYPIADQERQ-UHFFFAOYSA-N
XLogP9.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.74
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;5-[2-(1-adamantyl)ethynyl]benzene-1,3-dicarboxylic acid;hydride
CID 173077256
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
3-[2-(3-carboxy-5-prop-2-enylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-5-prop-2-enylbenzoic acid
CID 139984810
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
3-tert-butyl-5-cyanobenzoic acid
CID 24729629
dimethyl 5-[2-[3-[2-[3,5-bis(methoxycarbonyl)phenyl]ethynyl]-1-bicyclo[1.1.1]pentanyl]ethynyl]benzene-1,3-dicarboxylate
CID 66556663
N-(1-adamantylmethyl)-6-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271285
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
CID 139969748
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cc(C#CC23CC4CC(CC(C4)C2)C3)cc(C(c2cc(C#CC34CC5CC(CC(C5)C3)C4)cc(C(=O)O)c2)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is MBUMRYPIADQERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F6O4/c42-40(43,44)39(41(45,46)47,33-13-23(11-31(15-33)35(48)49)1-3-37-17-25-5-26(18-37)7-27(6-25)19-37)34-14-24(12-32(16-34)36(50)51)2-4-38-20-28-8-29(21-38)10-30(9-28)22-38/h11-16,25-30H,5-10,17-22H2,(H,48,49)(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 708.74 g/mol, XLogP of 9.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141149711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).