hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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

C50H27Li6N28O12+ — CID 59601274

About hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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 59601274) has the molecular formula C50H27Li6N28O12+ and a molecular weight of 1253.60 g/mol. Its IUPAC name is hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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: 59601274
• Molecular Formula: C50H27Li6N28O12+
• Molecular Weight: 1253.60 g/mol
• Exact Mass: 1253.33
• IUPAC Name: hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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/c4n(-c5cc(C(=O)[O-])cc(C(=O)[O-])c5)nc[n+]4C#N)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].[Li+].[Li+]
• InChI: InChI=1S/C50H32N28O12.6Li/c1-19-33(63-66-39-28(14-51)15-57-73(39)29-8-22(41(79)80)5-23(9-29)42(81)82)36(53)76(69-19)47-60-48(77-37(54)34(20(2)70-77)64-67-40-32(56-4)16-58-74(40)30-10-24(43(83)84)6-25(11-30)44(85)86)62-49(61-47)78-38(55)35(21(3)71-78)65-68-50-72(17-52)18-59-75(50)31-12-26(45(87)88)7-27(13-31)46(89)90;;;;;;/h5-13,15-16,18,55H,1-3H3,(H10,53,54,57,58,66,67,69,70,79,80,81,82,83,84,85,86,87,88,89,90);;;;;;/q;6*+1/p-5
• InChIKey: FWXVIRCTOHMXAM-UHFFFAOYSA-I
• XLogP: -20.85
• TPSA: 594.41 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	1253.60
LogP ≤ 5	-20.85
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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 59601274) is hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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/c4n(-c5cc(C(=O)[O-])cc(C(=O)[O-])c5)nc[n+]4C#N)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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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 FWXVIRCTOHMXAM-UHFFFAOYSA-I. The full InChI is InChI=1S/C50H32N28O12.6Li/c1-19-33(63-66-39-28(14-51)15-57-73(39)29-8-22(41(79)80)5-23(9-29)42(81)82)36(53)76(69-19)47-60-48(77-37(54)34(20(2)70-77)64-67-40-32(56-4)16-58-74(40)30-10-24(43(83)84)6-25(11-30)44(85)86)62-49(61-47)78-38(55)35(21(3)71-78)65-68-50-72(17-52)18-59-75(50)31-12-26(45(87)88)7-27(13-31)46(89)90;;;;;;/h5-13,15-16,18,55H,1-3H3,(H10,53,54,57,58,66,67,69,70,79,80,81,82,83,84,85,86,87,88,89,90);;;;;;/q;6*+1/p-5.

What are the key properties of hexalithium;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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 1253.60 g/mol, XLogP of -20.85, 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-2-(3,5-dicarboxylatophenyl)-1,2,4-triazol-4-ium-3-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 59601274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).