trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate

C39H27N7Na3O9S3 — CID 137185022

About trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate

trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate (PubChem CID 137185022) has the molecular formula C39H27N7Na3O9S3 and a molecular weight of 902.86 g/mol.

Molecular Properties

• Compound Name: trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate
• PubChem CID: 137185022
• Molecular Formula: C39H27N7Na3O9S3
• Molecular Weight: 902.86 g/mol
• Exact Mass: 902.07
• IUPAC Name: —
• SMILES: Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(O)=S)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c4ccccc34)c(O)c12.[Na].[Na].[Na]
• InChI: InChI=1S/C39H27N7O9S3.3Na/c40-31-20-27(57(51,52)53)17-23-18-35(58(54,55)56)37(38(48)36(23)31)46-45-33-15-14-32(28-3-1-2-4-29(28)33)44-42-25-11-7-22(8-12-25)21-5-9-24(10-6-21)41-43-26-13-16-34(47)30(19-26)39(49)50;;;/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56);;;/b43-41+,44-42+,46-45+
• InChIKey: DPTLEYIFANLGRW-GISMTAOISA-N
• XLogP: 9.28
• TPSA: 269.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	902.86
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate?

The IUPAC name of trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate (CID 137185022) is not available.

What is the SMILES notation for trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate?

The canonical SMILES for trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(O)=S)c(/N=N/c3ccc(/N=N/c4ccc(-c5ccc(/N=N/c6ccc(O)c(C(=O)O)c6)cc5)cc4)c4ccccc34)c(O)c12.[Na].[Na].[Na].

What is the InChIKey of trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate?

The InChIKey is DPTLEYIFANLGRW-GISMTAOISA-N. The full InChI is InChI=1S/C39H27N7O9S3.3Na/c40-31-20-27(57(51,52)53)17-23-18-35(58(54,55)56)37(38(48)36(23)31)46-45-33-15-14-32(28-3-1-2-4-29(28)33)44-42-25-11-7-22(8-12-25)21-5-9-24(10-6-21)41-43-26-13-16-34(47)30(19-26)39(49)50;;;/h1-20,47-48H,40H2,(H,49,50)(H,51,52,53)(H,54,55,56);;;/b43-41+,44-42+,46-45+;;;.

What are the key properties of trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate?

trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate has a molecular weight of 902.86 g/mol, XLogP of 9.28, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate is sourced from PubChem (CID 137185022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).