3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid

C56H30O7 — CID 87528868

IUPAC3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(C#Cc2cccc3cc4ccccc4cc23)cc2ccccc2c1C(=O)OC(=O)c1c(C(=O)O)c(C#Cc2cccc3cc4ccccc4cc23)cc2ccccc12
InChIInChI=1S/C56H30O7/c57-53(58)49-43(25-23-33-17-9-19-41-27-35-11-1-3-13-37(35)31-47(33)41)29-39-15-5-7-21-45(39)51(49)55(61)63-56(62)52-46-22-8-6-16-40(46)30-44(50(52)54(59)60)26-24-34-18-10-20-42-28-36-12-2-4-14-38(36)32-48(34)42/h1-22,27-32H,(H,57,58)(H,59,60)
InChIKeyMRKJWVHCIJHOHY-UHFFFAOYSA-N
MW814.85 g/mol
LogP11.80
Rot. Bonds4

About 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid

3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid (PubChem CID 87528868) has the molecular formula C56H30O7 and a molecular weight of 814.85 g/mol. Its IUPAC name is 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid
PubChem CID87528868
Molecular FormulaC56H30O7
Molecular Weight814.85 g/mol
Exact Mass814.20
IUPAC Name3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(C#Cc2cccc3cc4ccccc4cc23)cc2ccccc2c1C(=O)OC(=O)c1c(C(=O)O)c(C#Cc2cccc3cc4ccccc4cc23)cc2ccccc12
InChIInChI=1S/C56H30O7/c57-53(58)49-43(25-23-33-17-9-19-41-27-35-11-1-3-13-37(35)31-47(33)41)29-39-15-5-7-21-45(39)51(49)55(61)63-56(62)52-46-22-8-6-16-40(46)30-44(50(52)54(59)60)26-24-34-18-10-20-42-28-36-12-2-4-14-38(36)32-48(34)42/h1-22,27-32H,(H,57,58)(H,59,60)
InChIKeyMRKJWVHCIJHOHY-UHFFFAOYSA-N
XLogP11.80
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.85
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10-(10-carboxyphenanthrene-9-carbonyl)oxycarbonylphenanthrene-9-carboxylic acid
CID 87985720
4-(2-anthracen-1-ylethynyl)-3-[2-(2-anthracen-1-ylethynyl)-5-carboxyphenyl]benzoic acid
CID 139915761
1-[2-(4-methoxyphenyl)ethynyl]anthracene
CID 12635754
anthracene-1,9-dicarboxylic acid
CID 13155838
2-bromooxycarbonyl-3-chloronaphthalene-1-carboxylic acid
CID 70631092
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
CID 177465758
naphthalene-1,2,3-tricarboxylic acid;titanium
CID 158850397
anthracene-1-carbonitrile
CID 3036603
trimethyl(2-pentacen-1-ylethynyl)silane
CID 141150264
1-(diethoxy-hydroxy-methyl-λ5-phosphanyl)anthracene-9-carboxylic acid
CID 174549917
2-(2-naphthalen-2-ylethynyl)naphthalene-1,5-dicarboxylic acid
CID 139949288
benzo[a]anthracene-1,2-dicarboxylic acid
CID 174918266

Frequently Asked Questions

What is the IUPAC name of 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid (CID 87528868) is 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid is O=C(O)c1c(C#Cc2cccc3cc4ccccc4cc23)cc2ccccc2c1C(=O)OC(=O)c1c(C(=O)O)c(C#Cc2cccc3cc4ccccc4cc23)cc2ccccc12.
What is the InChIKey of 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid?
The InChIKey is MRKJWVHCIJHOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30O7/c57-53(58)49-43(25-23-33-17-9-19-41-27-35-11-1-3-13-37(35)31-47(33)41)29-39-15-5-7-21-45(39)51(49)55(61)63-56(62)52-46-22-8-6-16-40(46)30-44(50(52)54(59)60)26-24-34-18-10-20-42-28-36-12-2-4-14-38(36)32-48(34)42/h1-22,27-32H,(H,57,58)(H,59,60).
What are the key properties of 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid?
3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid has a molecular weight of 814.85 g/mol, XLogP of 11.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anthracen-1-ylethynyl)-1-[3-(2-anthracen-1-ylethynyl)-2-carboxynaphthalene-1-carbonyl]oxycarbonylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 87528868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).