4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C57H57N3O2S — CID 134572448

IUPAC4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C57H57N3O2S/c1-3-5-7-9-11-13-19-41-25-35-46(36-26-41)60(47-37-27-42(28-38-47)20-14-12-10-8-6-4-2)56-52-23-17-15-21-49(52)51(50-22-16-18-24-53(50)56)40-34-44-33-39-48(55-54(44)58-63-59-55)43-29-31-45(32-30-43)57(61)62/h15-18,21-33,35-39H,3-14,19-20H2,1-2H3,(H,61,62)
InChIKeyLSCQKKWRQOLIQM-UHFFFAOYSA-N
MW848.17 g/mol
LogP16.04
Rot. Bonds19

About 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 134572448) has the molecular formula C57H57N3O2S and a molecular weight of 848.17 g/mol. Its IUPAC name is 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
PubChem CID134572448
Molecular FormulaC57H57N3O2S
Molecular Weight848.17 g/mol
Exact Mass847.42
IUPAC Name4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
SMILESCCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
InChIInChI=1S/C57H57N3O2S/c1-3-5-7-9-11-13-19-41-25-35-46(36-26-41)60(47-37-27-42(28-38-47)20-14-12-10-8-6-4-2)56-52-23-17-15-21-49(52)51(50-22-16-18-24-53(50)56)40-34-44-33-39-48(55-54(44)58-63-59-55)43-29-31-45(32-30-43)57(61)62/h15-18,21-33,35-39H,3-14,19-20H2,1-2H3,(H,61,62)
InChIKeyLSCQKKWRQOLIQM-UHFFFAOYSA-N
XLogP16.04
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.17
LogP ≤ 516.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid with MolForge

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Related Compounds

4-[7-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
CID 132577558
methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
CID 134572445
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 118901482
N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
CID 102592010
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
4-(4-dodecyl-N-(1-hydroxynaphthalene-2-carbonyl)anilino)benzoic acid
CID 5214093
9-[2-(4-octylphenyl)ethynyl]-10-[2-[4-[4-[2-[10-[2-(4-octylphenyl)ethynyl]anthracen-9-yl]ethynyl]phenyl]phenyl]ethynyl]anthracene
CID 102359102
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
4-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-octyl-N-(4-octylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]naphthalene-1-carboxylic acid
CID 136812069
4-[2-(2-fluoro-4-pentylphenyl)-4-octylphenyl]benzoic acid
CID 67897290

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The IUPAC name of 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 134572448) is 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CCCCCCCCc1ccc(N(c2ccc(CCCCCCCC)cc2)c2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1.
What is the InChIKey of 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
The InChIKey is LSCQKKWRQOLIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N3O2S/c1-3-5-7-9-11-13-19-41-25-35-46(36-26-41)60(47-37-27-42(28-38-47)20-14-12-10-8-6-4-2)56-52-23-17-15-21-49(52)51(50-22-16-18-24-53(50)56)40-34-44-33-39-48(55-54(44)58-63-59-55)43-29-31-45(32-30-43)57(61)62/h15-18,21-33,35-39H,3-14,19-20H2,1-2H3,(H,61,62).
What are the key properties of 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?
4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 848.17 g/mol, XLogP of 16.04, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-[10-(4-octyl-N-(4-octylphenyl)anilino)anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 134572448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).