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

C55H53N3O2S — CID 134572446

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

4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid (PubChem CID 134572446) has the molecular formula C55H53N3O2S and a molecular weight of 820.12 g/mol. Its IUPAC name is 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid
• PubChem CID: 134572446
• Molecular Formula: C55H53N3O2S
• Molecular Weight: 820.12 g/mol
• Exact Mass: 819.39
• IUPAC Name: 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid
• SMILES: CCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C#Cc4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1
• InChI: InChI=1S/C55H53N3O2S/c1-3-5-7-9-11-17-39-58(40-18-12-10-8-6-4-2)46-35-26-42(27-36-46)28-37-51-47-19-13-15-21-49(47)52(50-22-16-14-20-48(50)51)38-34-44-33-32-43(53-54(44)57-61-56-53)29-23-41-24-30-45(31-25-41)55(59)60/h13-16,19-22,24-27,30-33,35-36H,3-12,17-18,39-40H2,1-2H3,(H,59,60)
• InChIKey: WMDYXVJOZBAZQG-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.12
LogP ≤ 5	13.42
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-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid?

The IUPAC name of 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid (CID 134572446) is 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid.

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

The canonical SMILES for 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid is CCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3ccccc3c(C#Cc3ccc(C#Cc4ccc(C(=O)O)cc4)c4nsnc34)c3ccccc23)cc1.

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

The InChIKey is WMDYXVJOZBAZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53N3O2S/c1-3-5-7-9-11-17-39-58(40-18-12-10-8-6-4-2)46-35-26-42(27-36-46)28-37-51-47-19-13-15-21-49(47)52(50-22-16-14-20-48(50)51)38-34-44-33-32-43(53-54(44)57-61-56-53)29-23-41-24-30-45(31-25-41)55(59)60/h13-16,19-22,24-27,30-33,35-36H,3-12,17-18,39-40H2,1-2H3,(H,59,60).

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

4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid has a molecular weight of 820.12 g/mol, XLogP of 13.42, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]benzoic acid is sourced from PubChem (CID 134572446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).