4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid

C46H26O4 — CID 139915761

IUPAC4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cccc3cc4ccccc4cc23)c(-c2cc(C(=O)O)ccc2C#Cc2cccc3cc4ccccc4cc23)c1
InChIInChI=1S/C46H26O4/c47-45(48)39-21-19-31(17-15-29-11-5-13-37-23-33-7-1-3-9-35(33)25-41(29)37)43(27-39)44-28-40(46(49)50)22-20-32(44)18-16-30-12-6-14-38-24-34-8-2-4-10-36(34)26-42(30)38/h1-14,19-28H,(H,47,48)(H,49,50)
InChIKeyHUKSBOZBVTXFFI-UHFFFAOYSA-N
MW642.71 g/mol
LogP10.16
Rot. Bonds3

About 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid

4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid (PubChem CID 139915761) has the molecular formula C46H26O4 and a molecular weight of 642.71 g/mol. Its IUPAC name is 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid
PubChem CID139915761
Molecular FormulaC46H26O4
Molecular Weight642.71 g/mol
Exact Mass642.18
IUPAC Name4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2cccc3cc4ccccc4cc23)c(-c2cc(C(=O)O)ccc2C#Cc2cccc3cc4ccccc4cc23)c1
InChIInChI=1S/C46H26O4/c47-45(48)39-21-19-31(17-15-29-11-5-13-37-23-33-7-1-3-9-35(33)25-41(29)37)43(27-39)44-28-40(46(49)50)22-20-32(44)18-16-30-12-6-14-38-24-34-8-2-4-10-36(34)26-42(30)38/h1-14,19-28H,(H,47,48)(H,49,50)
InChIKeyHUKSBOZBVTXFFI-UHFFFAOYSA-N
XLogP10.16
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid
CID 87528868
hexacene-2-carboxylic acid
CID 87430666
5-anthracen-1-ylbenzene-1,3-dicarboxylic acid
CID 175006474
anthracene-1-carbonitrile
CID 3036603
naphthalene-2-carboxylic acid
CID 175967775
pentacene-2,6-dicarboxylic acid
CID 88551135
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
biphenylene-2-carboxylic acid;hydrochloride
CID 70419826
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
ethane;naphthalene-2-carboxylic acid;propane
CID 143443534
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264

Frequently Asked Questions

What is the IUPAC name of 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid?
The IUPAC name of 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid (CID 139915761) is 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid.
What is the SMILES notation for 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid?
The canonical SMILES for 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid is O=C(O)c1ccc(C#Cc2cccc3cc4ccccc4cc23)c(-c2cc(C(=O)O)ccc2C#Cc2cccc3cc4ccccc4cc23)c1.
What is the InChIKey of 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid?
The InChIKey is HUKSBOZBVTXFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O4/c47-45(48)39-21-19-31(17-15-29-11-5-13-37-23-33-7-1-3-9-35(33)25-41(29)37)43(27-39)44-28-40(46(49)50)22-20-32(44)18-16-30-12-6-14-38-24-34-8-2-4-10-36(34)26-42(30)38/h1-14,19-28H,(H,47,48)(H,49,50).
What are the key properties of 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid?
4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid has a molecular weight of 642.71 g/mol, XLogP of 10.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid is sourced from PubChem (CID 139915761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).