5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C35H26N8O6S — CID 165362994

About 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 165362994) has the molecular formula C35H26N8O6S and a molecular weight of 686.71 g/mol. Its IUPAC name is 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• PubChem CID: 165362994
• Molecular Formula: C35H26N8O6S
• Molecular Weight: 686.71 g/mol
• Exact Mass: 686.17
• IUPAC Name: 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
• SMILES: Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c3cc(S(=O)(=O)O)ccc23)c(N)c1
• InChI: InChI=1S/C35H26N8O6S/c36-22-5-13-33(30(37)17-22)43-42-31-14-15-32(28-19-26(50(47,48)49)11-12-27(28)31)41-39-24-8-3-21(4-9-24)20-1-6-23(7-2-20)38-40-25-10-16-34(44)29(18-25)35(45)46/h1-19,44H,36-37H2,(H,45,46)(H,47,48,49)/b40-38+,41-39+,43-42+
• InChIKey: SOMQFVFJWOSECU-YZUCYXIHSA-N
• XLogP: 9.57
• TPSA: 238.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.71
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The IUPAC name of 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 165362994) is 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The canonical SMILES for 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)cc3)c3cc(S(=O)(=O)O)ccc23)c(N)c1.

What is the InChIKey of 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

The InChIKey is SOMQFVFJWOSECU-YZUCYXIHSA-N. The full InChI is InChI=1S/C35H26N8O6S/c36-22-5-13-33(30(37)17-22)43-42-31-14-15-32(28-19-26(50(47,48)49)11-12-27(28)31)41-39-24-8-3-21(4-9-24)20-1-6-23(7-2-20)38-40-25-10-16-34(44)29(18-25)35(45)46/h1-19,44H,36-37H2,(H,45,46)(H,47,48,49)/b40-38+,41-39+,43-42+.

What are the key properties of 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?

5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 686.71 g/mol, XLogP of 9.57, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 165362994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).