pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate

C35H18Li5N19O9 — CID 59601299

About pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate

pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate (PubChem CID 59601299) has the molecular formula C35H18Li5N19O9 and a molecular weight of 883.36 g/mol. Its IUPAC name is pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate.

Molecular Properties

• Compound Name: pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate
• PubChem CID: 59601299
• Molecular Formula: C35H18Li5N19O9
• Molecular Weight: 883.36 g/mol
• Exact Mass: 883.23
• IUPAC Name: pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate
• SMILES: [C-]#[N+]c1cnn(-c2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)[O-])c(C(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C35H23N19O9.5Li/c1-13-23(45-47-27-15(10-36)11-40-51(27)16-4-6-18(29(55)56)20(8-16)31(59)60)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)17-5-7-19(30(57)58)21(9-17)32(61)62;;;;;/h4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);;;;;/q;5*+1/p-5/b47-45+,48-46+
• InChIKey: FHHHMJHFXFAVGG-FNBGXQOKSA-I
• XLogP: -16.80
• TPSA: 423.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.36
LogP ≤ 5	-16.80
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;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate?

The IUPAC name of pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate (CID 59601299) is pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate.

What is the SMILES notation for pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate?

The canonical SMILES for pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate is [C-]#[N+]c1cnn(-c2ccc(C(=O)[O-])c(C(=O)[O-])c2)c1/N=N/c1c(C)nn(-c2nc([O-])nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)[O-])c(C(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+].

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

The InChIKey is FHHHMJHFXFAVGG-FNBGXQOKSA-I. The full InChI is InChI=1S/C35H23N19O9.5Li/c1-13-23(45-47-27-15(10-36)11-40-51(27)16-4-6-18(29(55)56)20(8-16)31(59)60)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)17-5-7-19(30(57)58)21(9-17)32(61)62;;;;;/h4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);;;;;/q;5*+1/p-5/b47-45+,48-46+;;;;;.

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

pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate has a molecular weight of 883.36 g/mol, XLogP of -16.80, 12 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for pentalithium;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalate is sourced from PubChem (CID 59601299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).