5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C51H33N27O12 — CID 59601280

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59601280) has the molecular formula C51H33N27O12 and a molecular weight of 1216.00 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 59601280
• Molecular Formula: C51H33N27O12
• Molecular Weight: 1216.00 g/mol
• Exact Mass: 1215.28
• IUPAC Name: 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
• SMILES: [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N
• InChI: InChI=1S/C51H33N27O12/c1-19-34(64-67-40-28(14-52)16-58-73(40)30-8-22(43(79)80)5-23(9-30)44(81)82)37(54)76(70-19)49-61-50(77-38(55)35(20(2)71-77)65-68-41-29(15-53)17-59-74(41)31-10-24(45(83)84)6-25(11-31)46(85)86)63-51(62-49)78-39(56)36(21(3)72-78)66-69-42-33(57-4)18-60-75(42)32-12-26(47(87)88)7-27(13-32)48(89)90/h5-13,16-18H,54-56H2,1-3H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b67-64+,68-65+,69-66+
• InChIKey: GELHOXQALPXQRH-DNQNZXESSA-N
• XLogP: 6.39
• TPSA: 573.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1216.00
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 59601280) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.

What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is GELHOXQALPXQRH-DNQNZXESSA-N. The full InChI is InChI=1S/C51H33N27O12/c1-19-34(64-67-40-28(14-52)16-58-73(40)30-8-22(43(79)80)5-23(9-30)44(81)82)37(54)76(70-19)49-61-50(77-38(55)35(20(2)71-77)65-68-41-29(15-53)17-59-74(41)31-10-24(45(83)84)6-25(11-31)46(85)86)63-51(62-49)78-39(56)36(21(3)72-78)66-69-42-33(57-4)18-60-75(42)32-12-26(47(87)88)7-27(13-32)48(89)90/h5-13,16-18H,54-56H2,1-3H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)/b67-64+,68-65+,69-66+.

What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?

5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1216.00 g/mol, XLogP of 6.39, 18 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59601280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).