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

C37H22Li5N19O9 — CID 59601277

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

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601277) has the molecular formula C37H22Li5N19O9 and a molecular weight of 911.41 g/mol. Its IUPAC name is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601277
• Molecular Formula: C37H22Li5N19O9
• Molecular Weight: 911.41 g/mol
• Exact Mass: 911.26
• IUPAC Name: pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate
• SMILES: [C-]#[N+]c1c(C)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(C)nn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C37H27N19O9.5Li/c1-13-23(12-38)29(53(49-13)21-8-17(31(57)58)6-18(9-21)32(59)60)47-45-24-14(2)51-55(27(24)39)35-42-36(44-37(65)43-35)56-28(40)25(15(3)52-56)46-48-30-26(41-5)16(4)50-54(30)22-10-19(33(61)62)7-20(11-22)34(63)64;;;;;/h6-11H,39-40H2,1-4H3,(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: JMLVOVFKVRXSPF-FNBGXQOKSA-I
• XLogP: -16.19
• TPSA: 423.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.41
LogP ≤ 5	-16.19
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-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601277) is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate is [C-]#[N+]c1c(C)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(C)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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is JMLVOVFKVRXSPF-FNBGXQOKSA-I. The full InChI is InChI=1S/C37H27N19O9.5Li/c1-13-23(12-38)29(53(49-13)21-8-17(31(57)58)6-18(9-21)32(59)60)47-45-24-14(2)51-55(27(24)39)35-42-36(44-37(65)43-35)56-28(40)25(15(3)52-56)46-48-30-26(41-5)16(4)50-54(30)22-10-19(33(61)62)7-20(11-22)34(63)64;;;;;/h6-11H,39-40H2,1-4H3,(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-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate?

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 911.41 g/mol, XLogP of -16.19, 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-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).