hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C51H27Li6N27O12 — CID 59601279

About hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate

hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601279) has the molecular formula C51H27Li6N27O12 and a molecular weight of 1251.60 g/mol. Its IUPAC name is hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601279
• Molecular Formula: C51H27Li6N27O12
• Molecular Weight: 1251.60 g/mol
• Exact Mass: 1251.33
• IUPAC Name: hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-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)nn(-c2nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)nc(-n3nc(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+].[Li+]
• InChI: InChI=1S/C51H33N27O12.6Li/c1-19-34(64-67-40-28(14-52)16-58-73(40)30-8-22(43(79)80)5-23(9-30)44(81)82)37(54)76(70-19)49-61-50(77-38(55)35(20(2)71-77)65-68-41-29(15-53)17-59-74(41)31-10-24(45(83)84)6-25(11-31)46(85)86)63-51(62-49)78-39(56)36(21(3)72-78)66-69-42-33(57-4)18-60-75(42)32-12-26(47(87)88)7-27(13-32)48(89)90;;;;;;/h5-13,16-18H,54-56H2,1-3H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90);;;;;;/q;6*+1/p-6/b67-64+,68-65+,69-66+
• InChIKey: HSRVVPSDMWEBBE-MFQUXZPISA-H
• XLogP: -19.60
• TPSA: 590.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.60
LogP ≤ 5	-19.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

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 hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601279) is hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-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)nn(-c2nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3N)nc(-n3nc(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+].[Li+].

What is the InChIKey of hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is HSRVVPSDMWEBBE-MFQUXZPISA-H. The full InChI is InChI=1S/C51H33N27O12.6Li/c1-19-34(64-67-40-28(14-52)16-58-73(40)30-8-22(43(79)80)5-23(9-30)44(81)82)37(54)76(70-19)49-61-50(77-38(55)35(20(2)71-77)65-68-41-29(15-53)17-59-74(41)31-10-24(45(83)84)6-25(11-31)46(85)86)63-51(62-49)78-39(56)36(21(3)72-78)66-69-42-33(57-4)18-60-75(42)32-12-26(47(87)88)7-27(13-32)48(89)90;;;;;;/h5-13,16-18H,54-56H2,1-3H3,(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90);;;;;;/q;6*+1/p-6/b67-64+,68-65+,69-66+;;;;;;.

What are the key properties of hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 1251.60 g/mol, XLogP of -19.60, 18 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxylatophenyl)pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-[5-amino-4-[[1-(3,5-dicarboxylatophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).