4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C53H53N3O2S — CID 134572451

About 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 134572451) has the molecular formula C53H53N3O2S and a molecular weight of 796.09 g/mol. Its IUPAC name is 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
• PubChem CID: 134572451
• Molecular Formula: C53H53N3O2S
• Molecular Weight: 796.09 g/mol
• Exact Mass: 795.39
• IUPAC Name: 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C53H53N3O2S/c1-3-5-7-9-11-17-37-56(38-18-12-10-8-6-4-2)43-32-23-39(24-33-43)25-34-49-45-19-13-15-21-47(45)50(48-22-16-14-20-46(48)49)36-31-41-30-35-44(52-51(41)54-59-55-52)40-26-28-42(29-27-40)53(57)58/h13-16,19-24,26-30,32-33,35H,3-12,17-18,37-38H2,1-2H3,(H,57,58)
• InChIKey: GPAMFHHPMSGLQH-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.09
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

The IUPAC name of 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 134572451) is 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

The canonical SMILES for 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1.

What is the InChIKey of 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

The InChIKey is GPAMFHHPMSGLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N3O2S/c1-3-5-7-9-11-17-37-56(38-18-12-10-8-6-4-2)43-32-23-39(24-33-43)25-34-49-45-19-13-15-21-47(45)50(48-22-16-14-20-46(48)49)36-31-41-30-35-44(52-51(41)54-59-55-52)40-26-28-42(29-27-40)53(57)58/h13-16,19-24,26-30,32-33,35H,3-12,17-18,37-38H2,1-2H3,(H,57,58).

What are the key properties of 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 796.09 g/mol, XLogP of 13.69, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 134572451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).