pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C41H30Li5N19O9 — CID 59235624

About pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59235624) has the molecular formula C41H30Li5N19O9 and a molecular weight of 967.52 g/mol. Its IUPAC name is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59235624
• Molecular Formula: C41H30Li5N19O9
• Molecular Weight: 967.52 g/mol
• Exact Mass: 967.33
• IUPAC Name: pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-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(C)(C)C)nn(-c2nc([O-])nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C41H35N19O9.5Li/c1-40(2,3)27-25(51-53-31-21(14-42)15-46-57(31)22-10-17(33(61)62)8-18(11-22)34(63)64)29(43)59(55-27)37-48-38(50-39(69)49-37)60-30(44)26(28(56-60)41(4,5)6)52-54-32-24(45-7)16-47-58(32)23-12-19(35(65)66)9-20(13-23)36(67)68;;;;;/h8-13,15-16H,43-44H2,1-6H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,48,49,50,69);;;;;/q;5*+1/p-5/b53-51+,54-52+
• InChIKey: NAKFZZAAGTWMED-ZCEKDHKWSA-I
• XLogP: -14.83
• TPSA: 423.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.52
LogP ≤ 5	-14.83
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-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59235624) is pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-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(C)(C)C)nn(-c2nc([O-])nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-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-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is NAKFZZAAGTWMED-ZCEKDHKWSA-I. The full InChI is InChI=1S/C41H35N19O9.5Li/c1-40(2,3)27-25(51-53-31-21(14-42)15-46-57(31)22-10-17(33(61)62)8-18(11-22)34(63)64)29(43)59(55-27)37-48-38(50-39(69)49-37)60-30(44)26(28(56-60)41(4,5)6)52-54-32-24(45-7)16-47-58(32)23-12-19(35(65)66)9-20(13-23)36(67)68;;;;;/h8-13,15-16H,43-44H2,1-6H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,48,49,50,69);;;;;/q;5*+1/p-5/b53-51+,54-52+;;;;;.

What are the key properties of pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

pentalithium;5-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 967.52 g/mol, XLogP of -14.83, 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-3-tert-butyl-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-oxido-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59235624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).