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

C38H23Li5N18O9S2 — CID 59601288

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

pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601288) has the molecular formula C38H23Li5N18O9S2 and a molecular weight of 974.56 g/mol. Its IUPAC name is pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601288
• Molecular Formula: C38H23Li5N18O9S2
• Molecular Weight: 974.56 g/mol
• Exact Mass: 974.21
• IUPAC Name: pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)c(SC)nn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)nc([O-])n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C38H28N18O9S2.5Li/c1-14-25(45-47-30-22(13-39)32(66-4)51-53(30)20-8-16(34(57)58)6-17(9-20)35(59)60)28(40)55(49-14)23-12-24(44-38(65)43-23)56-29(41)26(15(2)50-56)46-48-31-27(42-3)33(67-5)52-54(31)21-10-18(36(61)62)7-19(11-21)37(63)64;;;;;/h6-12H,40-41H2,1-2,4-5H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,43,44,65);;;;;/q;5*+1/p-5/b47-45+,48-46+
• InChIKey: OYIMLLJOCKCGRW-FNBGXQOKSA-I
• XLogP: -14.75
• TPSA: 410.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.56
LogP ≤ 5	-14.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601288) is pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-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(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)c(SC)nn4-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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is OYIMLLJOCKCGRW-FNBGXQOKSA-I. The full InChI is InChI=1S/C38H28N18O9S2.5Li/c1-14-25(45-47-30-22(13-39)32(66-4)51-53(30)20-8-16(34(57)58)6-17(9-20)35(59)60)28(40)55(49-14)23-12-24(44-38(65)43-23)56-29(41)26(15(2)50-56)46-48-31-27(42-3)33(67-5)52-54(31)21-10-18(36(61)62)7-19(11-21)37(63)64;;;;;/h6-12H,40-41H2,1-2,4-5H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,43,44,65);;;;;/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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate?

pentalithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 974.56 g/mol, XLogP of -14.75, 14 rotatable bonds, 2 hydrogen bond donors, and 28 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-isocyano-3-methylsulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-2-oxidopyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylsulfanylpyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).