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

C36H19Li5N18O9 — CID 59601358

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

pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601358) has the molecular formula C36H19Li5N18O9 and a molecular weight of 882.37 g/mol. Its IUPAC name is pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601358
• Molecular Formula: C36H19Li5N18O9
• Molecular Weight: 882.37 g/mol
• Exact Mass: 882.24
• IUPAC Name: pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)nc([O-])n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C36H24N18O9.5Li/c1-14-26(45-47-30-20(11-37)12-41-51(30)21-6-16(32(55)56)4-17(7-21)33(57)58)28(38)53(49-14)24-10-25(44-36(63)43-24)54-29(39)27(15(2)50-54)46-48-31-23(40-3)13-42-52(31)22-8-18(34(59)60)5-19(9-22)35(61)62;;;;;/h4-10,12-13H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,43,44,63);;;;;/q;5*+1/p-5/b47-45+,48-46+
• InChIKey: STCADCWYKYQBTP-FNBGXQOKSA-I
• XLogP: -16.20
• TPSA: 410.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.37
LogP ≤ 5	-16.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601358) is pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)nc([O-])n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+].

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

The InChIKey is STCADCWYKYQBTP-FNBGXQOKSA-I. The full InChI is InChI=1S/C36H24N18O9.5Li/c1-14-26(45-47-30-20(11-37)12-41-51(30)21-6-16(32(55)56)4-17(7-21)33(57)58)28(38)53(49-14)24-10-25(44-36(63)43-24)54-29(39)27(15(2)50-54)46-48-31-23(40-3)13-42-52(31)22-8-18(34(59)60)5-19(9-22)35(61)62;;;;;/h4-10,12-13H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,43,44,63);;;;;/q;5*+1/p-5/b47-45+,48-46+;;;;;.

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

pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 882.37 g/mol, XLogP of -16.20, 12 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).