5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

C70H54N38O20S6 — CID 136659133

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (PubChem CID 136659133) has the molecular formula C70H54N38O20S6 and a molecular weight of 1939.85 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
• PubChem CID: 136659133
• Molecular Formula: C70H54N38O20S6
• Molecular Weight: 1939.85 g/mol
• Exact Mass: 1938.27
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid
• SMILES: Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1cc(OC=O)cc(C(=O)O)c1.[C-]#[N+]c1c(C)nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4nc5ccc(SOOO)cc5s4)c3N)n2)c1N
• InChI: InChI=1S/C35H25N21O7S4.C35H29N17O13S2/c1-13-19(12-36)29(55(49-13)34-40-20-8-6-17(66-63-62-58)10-22(20)64-34)47-45-24-14(2)50-53(27(24)37)31-42-32(44-33(57)43-31)54-28(38)25(15(3)51-54)46-48-30-26(39-5)16(4)52-56(30)35-41-21-9-7-18(67(59,60)61)11-23(21)65-35;1-14-24(43-45-28-22(66(3,61)62)11-38-49(28)19-6-16(30(54)55)5-17(7-19)31(56)57)26(36)51(47-14)33-40-34(42-35(60)41-33)52-27(37)25(15(2)48-52)44-46-29-23(67(4,63)64)12-39-50(29)20-8-18(32(58)59)9-21(10-20)65-13-53/h6-11,58H,37-38H2,1-4H3,(H,59,60,61)(H,42,43,44,57);5-13H,36-37H2,1-4H3,(H,54,55)(H,56,57)(H,58,59)(H,40,41,42,60)/b47-45+,48-46+;45-43+,46-44+
• InChIKey: XDAXWOYCPZVDLO-PGICIYNJSA-N
• XLogP: 9.23
• TPSA: 816.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 56
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.85
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid (CID 136659133) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid.

What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1cc(OC=O)cc(C(=O)O)c1.[C-]#[N+]c1c(C)nn(-c2nc3ccc(S(=O)(=O)O)cc3s2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4nc5ccc(SOOO)cc5s4)c3N)n2)c1N.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

The InChIKey is XDAXWOYCPZVDLO-PGICIYNJSA-N. The full InChI is InChI=1S/C35H25N21O7S4.C35H29N17O13S2/c1-13-19(12-36)29(55(49-13)34-40-20-8-6-17(66-63-62-58)10-22(20)64-34)47-45-24-14(2)50-53(27(24)37)31-42-32(44-33(57)43-31)54-28(38)25(15(3)51-54)46-48-30-26(39-5)16(4)52-56(30)35-41-21-9-7-18(67(59,60)61)11-23(21)65-35;1-14-24(43-45-28-22(66(3,61)62)11-38-49(28)19-6-16(30(54)55)5-17(7-19)31(56)57)26(36)51(47-14)33-40-34(42-35(60)41-33)52-27(37)25(15(2)48-52)44-46-29-23(67(4,63)64)12-39-50(29)20-8-18(32(58)59)9-21(10-20)65-13-53/h6-11,58H,37-38H2,1-4H3,(H,59,60,61)(H,42,43,44,57);5-13H,36-37H2,1-4H3,(H,54,55)(H,56,57)(H,58,59)(H,40,41,42,60)/b47-45+,48-46+;45-43+,46-44+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid?

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1939.85 g/mol, XLogP of 9.23, 27 rotatable bonds, 11 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxy-5-formyloxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;2-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-3-methyl-1-[6-(trioxidanylsulfanyl)-1,3-benzothiazol-2-yl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyano-3-methylpyrazol-1-yl]-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 136659133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).