tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate

C36H20Li4N18O7 — CID 59601286

About tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate

tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 59601286) has the molecular formula C36H20Li4N18O7 and a molecular weight of 844.44 g/mol. Its IUPAC name is tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate
• PubChem CID: 59601286
• Molecular Formula: C36H20Li4N18O7
• Molecular Weight: 844.44 g/mol
• Exact Mass: 844.24
• IUPAC Name: tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-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(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc([C-]=O)cc(C(=O)[O-])c4)c3N)ncn2)c1N.[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C36H23N18O7.4Li/c1-16-28(45-47-32-22(11-37)12-43-51(32)23-5-18(14-55)4-19(7-23)34(56)57)30(38)53(49-16)26-10-27(42-15-41-26)54-31(39)29(17(2)50-54)46-48-33-25(40-3)13-44-52(33)24-8-20(35(58)59)6-21(9-24)36(60)61;;;;/h4-10,12-13,15H,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61);;;;/q-1;4*+1/p-3/b47-45+,48-46+
• InChIKey: LTLXOOSJCYCOJY-JMYUTWMGSA-K
• XLogP: -11.18
• TPSA: 364.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.44
LogP ≤ 5	-11.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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 tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The IUPAC name of tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate (CID 59601286) is tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-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(-c2cc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc([C-]=O)cc(C(=O)[O-])c4)c3N)ncn2)c1N.[Li+].[Li+].[Li+].[Li+].

What is the InChIKey of tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

The InChIKey is LTLXOOSJCYCOJY-JMYUTWMGSA-K. The full InChI is InChI=1S/C36H23N18O7.4Li/c1-16-28(45-47-32-22(11-37)12-43-51(32)23-5-18(14-55)4-19(7-23)34(56)57)30(38)53(49-16)26-10-27(42-15-41-26)54-31(39)29(17(2)50-54)46-48-33-25(40-3)13-44-52(33)24-8-20(35(58)59)6-21(9-24)36(60)61;;;;/h4-10,12-13,15H,38-39H2,1-2H3,(H,56,57)(H,58,59)(H,60,61);;;;/q-1;4*+1/p-3/b47-45+,48-46+;;;;.

What are the key properties of tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate?

tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 844.44 g/mol, XLogP of -11.18, 12 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetralithium;5-[5-[[5-amino-1-[6-[5-amino-4-[[1-[3-carboxylato-5-(oxomethyl)phenyl]-4-cyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]pyrimidin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59601286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).