pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C35H18Li5N19O9 — CID 59601285

About pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601285) has the molecular formula C35H18Li5N19O9 and a molecular weight of 883.36 g/mol. Its IUPAC name is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601285
• Molecular Formula: C35H18Li5N19O9
• Molecular Weight: 883.36 g/mol
• Exact Mass: 883.23
• IUPAC Name: pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• SMILES: [C-]#[N+]c1cnn(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C35H23N19O9.5Li/c1-13-23(45-47-27-19(10-36)11-40-51(27)20-6-15(29(55)56)4-16(7-20)30(57)58)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)21-8-17(31(59)60)5-18(9-21)32(61)62;;;;;/h4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);;;;;/q;5*+1/p-5/b47-45+,48-46+
• InChIKey: PQOUZTUUKVWARB-FNBGXQOKSA-I
• XLogP: -16.80
• TPSA: 423.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.36
LogP ≤ 5	-16.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

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 pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601285) is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

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

What is the InChIKey of pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is PQOUZTUUKVWARB-FNBGXQOKSA-I. The full InChI is InChI=1S/C35H23N19O9.5Li/c1-13-23(45-47-27-19(10-36)11-40-51(27)20-6-15(29(55)56)4-16(7-20)30(57)58)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)21-8-17(31(59)60)5-18(9-21)32(61)62;;;;;/h4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);;;;;/q;5*+1/p-5/b47-45+,48-46+;;;;;.

What are the key properties of pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 883.36 g/mol, XLogP of -16.80, 12 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).