tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate

C39H36Li4N20O6S2 — CID 91865702

IUPACtetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate
SMILES[C-]#[N+]c1cnn(-c2c[c-]cc(S(=O)(=O)[O-])c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc(N(C)C)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4c[c-]cc(S(=O)(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C39H38N20O6S2.4Li/c1-38(2,3)29-27(49-51-33-21(18-40)19-44-56(33)22-12-10-14-24(16-22)66(60,61)62)31(41)58(53-29)36-46-35(55(8)9)47-37(48-36)59-32(42)28(30(54-59)39(4,5)6)50-52-34-26(43-7)20-45-57(34)23-13-11-15-25(17-23)67(63,64)65;;;;/h12-17,19-20H,41-42H2,1-6,8-9H3,(H,60,61,62)(H,63,64,65);;;;/q-2;4*+1/p-2/b51-49+,52-50+;;;;
InChIKeyZGAYXWOUVAKUNR-BEZIOABYSA-L
MW972.75 g/mol
LogP-6.88
Rot. Bonds11

About tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate

tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate (PubChem CID 91865702) has the molecular formula C39H36Li4N20O6S2 and a molecular weight of 972.75 g/mol. Its IUPAC name is tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate.

Molecular Properties

Compound Nametetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate
PubChem CID91865702
Molecular FormulaC39H36Li4N20O6S2
Molecular Weight972.75 g/mol
Exact Mass972.32
IUPAC Nametetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate
SMILES[C-]#[N+]c1cnn(-c2c[c-]cc(S(=O)(=O)[O-])c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc(N(C)C)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4c[c-]cc(S(=O)(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+]
InChIInChI=1S/C39H38N20O6S2.4Li/c1-38(2,3)29-27(49-51-33-21(18-40)19-44-56(33)22-12-10-14-24(16-22)66(60,61)62)31(41)58(53-29)36-46-35(55(8)9)47-37(48-36)59-32(42)28(30(54-59)39(4,5)6)50-52-34-26(43-7)20-45-57(34)23-13-11-15-25(17-23)67(63,64)65;;;;/h12-17,19-20H,41-42H2,1-6,8-9H3,(H,60,61,62)(H,63,64,65);;;;/q-2;4*+1/p-2/b51-49+,52-50+;;;;
InChIKeyZGAYXWOUVAKUNR-BEZIOABYSA-L
XLogP-6.88
TPSA357.22 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.75
LogP ≤ 5-6.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate?
The IUPAC name of tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate (CID 91865702) is tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate.
What is the SMILES notation for tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate?
The canonical SMILES for tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate is [C-]#[N+]c1cnn(-c2c[c-]cc(S(=O)(=O)[O-])c2)c1/N=N/c1c(C(C)(C)C)nn(-c2nc(N(C)C)nc(-n3nc(C(C)(C)C)c(/N=N/c4c(C#N)cnn4-c4c[c-]cc(S(=O)(=O)[O-])c4)c3N)n2)c1N.[Li+].[Li+].[Li+].[Li+].
What is the InChIKey of tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate?
The InChIKey is ZGAYXWOUVAKUNR-BEZIOABYSA-L. The full InChI is InChI=1S/C39H38N20O6S2.4Li/c1-38(2,3)29-27(49-51-33-21(18-40)19-44-56(33)22-12-10-14-24(16-22)66(60,61)62)31(41)58(53-29)36-46-35(55(8)9)47-37(48-36)59-32(42)28(30(54-59)39(4,5)6)50-52-34-26(43-7)20-45-57(34)23-13-11-15-25(17-23)67(63,64)65;;;;/h12-17,19-20H,41-42H2,1-6,8-9H3,(H,60,61,62)(H,63,64,65);;;;/q-2;4*+1/p-2/b51-49+,52-50+;;;;.
What are the key properties of tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate?
tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate has a molecular weight of 972.75 g/mol, XLogP of -6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tetralithium;3-[5-[[5-amino-1-[4-[5-amino-3-tert-butyl-4-[[4-isocyano-1-(3-sulfonatobenzene-5-id-1-yl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-tert-butylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-5-ide-1-sulfonate is sourced from PubChem (CID 91865702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).