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

C37H22Li5N19O9S2 — CID 59601295

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

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601295) has the molecular formula C37H22Li5N19O9S2 and a molecular weight of 975.55 g/mol. Its IUPAC name is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601295
• Molecular Formula: C37H22Li5N19O9S2
• Molecular Weight: 975.55 g/mol
• Exact Mass: 975.21
• IUPAC Name: pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate
• SMILES: [C-]#[N+]c1c(SC)nn(-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)c(SC)nn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C37H27N19O9S2.5Li/c1-13-22(45-47-27-21(12-38)29(66-4)51-53(27)19-8-15(31(57)58)6-16(9-19)32(59)60)25(39)55(49-13)35-42-36(44-37(65)43-35)56-26(40)23(14(2)50-56)46-48-28-24(41-3)30(67-5)52-54(28)20-10-17(33(61)62)7-18(11-20)34(63)64;;;;;/h6-11H,39-40H2,1-2,4-5H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);;;;;/q;5*+1/p-5/b47-45+,48-46+
• InChIKey: PNOLGLIKNJOBMV-FNBGXQOKSA-I
• XLogP: -15.36
• TPSA: 423.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.55
LogP ≤ 5	-15.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601295) is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate is [C-]#[N+]c1c(SC)nn(-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)c(SC)nn4-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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is PNOLGLIKNJOBMV-FNBGXQOKSA-I. The full InChI is InChI=1S/C37H27N19O9S2.5Li/c1-13-22(45-47-27-21(12-38)29(66-4)51-53(27)19-8-15(31(57)58)6-16(9-19)32(59)60)25(39)55(49-13)35-42-36(44-37(65)43-35)56-26(40)23(14(2)50-56)46-48-28-24(41-3)30(67-5)52-54(28)20-10-17(33(61)62)7-18(11-20)34(63)64;;;;;/h6-11H,39-40H2,1-2,4-5H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);;;;;/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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate?

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 975.55 g/mol, XLogP of -15.36, 14 rotatable bonds, 2 hydrogen bond donors, and 29 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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).