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

C36H20Li4N18O8 — CID 59601290

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

tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601290) has the molecular formula C36H20Li4N18O8 and a molecular weight of 860.44 g/mol. Its IUPAC name is tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601290
• Molecular Formula: C36H20Li4N18O8
• Molecular Weight: 860.44 g/mol
• Exact Mass: 860.24
• IUPAC Name: tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-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(-c2ccnc(-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+]
• InChI: InChI=1S/C36H24N18O8.4Li/c1-15-26(46-48-31-24(40-3)14-43-52(31)23-10-19(34(59)60)7-20(11-23)35(61)62)28(38)53(49-15)25-4-5-41-36(44-25)54-29(39)27(16(2)50-54)45-47-30-21(12-37)13-42-51(30)22-8-17(32(55)56)6-18(9-22)33(57)58;;;;/h4-11,13-14H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62);;;;/q;4*+1/p-4/b47-45+,48-46+
• InChIKey: SVDBUFYIQSWZNP-JMYUTWMGSA-J
• XLogP: -12.28
• TPSA: 387.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.44
LogP ≤ 5	-12.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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

The IUPAC name of tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601290) is tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

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

The canonical SMILES for tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-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(-c2ccnc(-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+].

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

The InChIKey is SVDBUFYIQSWZNP-JMYUTWMGSA-J. The full InChI is InChI=1S/C36H24N18O8.4Li/c1-15-26(46-48-31-24(40-3)14-43-52(31)23-10-19(34(59)60)7-20(11-23)35(61)62)28(38)53(49-15)25-4-5-41-36(44-25)54-29(39)27(16(2)50-54)45-47-30-21(12-37)13-42-51(30)22-8-17(32(55)56)6-18(9-22)33(57)58;;;;/h4-11,13-14H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62);;;;/q;4*+1/p-4/b47-45+,48-46+;;;;.

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

tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 860.44 g/mol, XLogP of -12.28, 12 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tetralithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).