5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C50H44N22O8S — CID 87412968

IUPAC5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2nc(O)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)c(N)c1/N=N/c1c(CCCCS(=O)(=O)c2cnn(-c3ccccc3)c2/N=N/c2c(C)nn(-c3nc(O)nc(Nc4ccccc4)n3)c2N)cnn1-c1ccccc1
InChIInChI=1S/C50H44N22O8S/c1-27-37(39(51)71(67-27)48-58-46(60-50(78)62-48)56-33-23-30(43(73)74)22-31(24-33)44(75)76)63-65-41-29(25-53-69(41)34-17-8-4-9-18-34)14-12-13-21-81(79,80)36-26-54-70(35-19-10-5-11-20-35)42(36)66-64-38-28(2)68-72(40(38)52)47-57-45(59-49(77)61-47)55-32-15-6-3-7-16-32/h3-11,15-20,22-26H,12-14,21,51-52H2,1-2H3,(H,73,74)(H,75,76)(H2,55,57,59,61,77)(H2,56,58,60,62,78)/b65-63+,66-64+
InChIKeyZUAJHOWKDJXTNA-QSPQIQFQSA-N
MW1113.11 g/mol
LogP7.50
Rot. Bonds20

About 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 87412968) has the molecular formula C50H44N22O8S and a molecular weight of 1113.11 g/mol. Its IUPAC name is 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID87412968
Molecular FormulaC50H44N22O8S
Molecular Weight1113.11 g/mol
Exact Mass1112.34
IUPAC Name5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2nc(O)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)c(N)c1/N=N/c1c(CCCCS(=O)(=O)c2cnn(-c3ccccc3)c2/N=N/c2c(C)nn(-c3nc(O)nc(Nc4ccccc4)n3)c2N)cnn1-c1ccccc1
InChIInChI=1S/C50H44N22O8S/c1-27-37(39(51)71(67-27)48-58-46(60-50(78)62-48)56-33-23-30(43(73)74)22-31(24-33)44(75)76)63-65-41-29(25-53-69(41)34-17-8-4-9-18-34)14-12-13-21-81(79,80)36-26-54-70(35-19-10-5-11-20-35)42(36)66-64-38-28(2)68-72(40(38)52)47-57-45(59-49(77)61-47)55-32-15-6-3-7-16-32/h3-11,15-20,22-26H,12-14,21,51-52H2,1-2H3,(H,73,74)(H,75,76)(H2,55,57,59,61,77)(H2,56,58,60,62,78)/b65-63+,66-64+
InChIKeyZUAJHOWKDJXTNA-QSPQIQFQSA-N
XLogP7.50
TPSA423.36 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.11
LogP ≤ 57.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 87412968) is 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is Cc1nn(-c2nc(O)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)c(N)c1/N=N/c1c(CCCCS(=O)(=O)c2cnn(-c3ccccc3)c2/N=N/c2c(C)nn(-c3nc(O)nc(Nc4ccccc4)n3)c2N)cnn1-c1ccccc1.
What is the InChIKey of 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is ZUAJHOWKDJXTNA-QSPQIQFQSA-N. The full InChI is InChI=1S/C50H44N22O8S/c1-27-37(39(51)71(67-27)48-58-46(60-50(78)62-48)56-33-23-30(43(73)74)22-31(24-33)44(75)76)63-65-41-29(25-53-69(41)34-17-8-4-9-18-34)14-12-13-21-81(79,80)36-26-54-70(35-19-10-5-11-20-35)42(36)66-64-38-28(2)68-72(40(38)52)47-57-45(59-49(77)61-47)55-32-15-6-3-7-16-32/h3-11,15-20,22-26H,12-14,21,51-52H2,1-2H3,(H,73,74)(H,75,76)(H2,55,57,59,61,77)(H2,56,58,60,62,78)/b65-63+,66-64+.
What are the key properties of 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 1113.11 g/mol, XLogP of 7.50, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-amino-4-[[4-[4-[5-[[5-amino-1-(4-anilino-6-hydroxy-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]sulfonylbutyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87412968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).