5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate

C65H54N24O6 — CID 59264190

IUPAC5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate
SMILES[C-]#[N+]c1cnn(-c2ccccc2)c1/N=N/c1c(-c2ccc(COOCCCCCOC(=O)c3ccc(-c4nn(-c5nc(O)nc(Nc6ccc(C)cc6)n5)c(N)c4/N=N/c4c(C#N)cnn4-c4ccccc4)cc3)cc2)nn(-c2nc(O)nc(Nc3ccc(C)cc3)n2)c1N
InChIInChI=1S/C65H54N24O6/c1-39-17-29-46(30-18-39)72-60-74-62(78-64(91)76-60)88-55(67)53(80-82-57-45(35-66)36-70-86(57)48-13-7-4-8-14-48)52(85-88)43-25-27-44(28-26-43)59(90)93-33-11-6-12-34-94-95-38-41-21-23-42(24-22-41)51-54(81-83-58-50(69-3)37-71-87(58)49-15-9-5-10-16-49)56(68)89(84-51)63-75-61(77-65(92)79-63)73-47-31-19-40(2)20-32-47/h4-5,7-10,13-32,36-37H,6,11-12,33-34,38,67-68H2,1-2H3,(H2,72,74,76,78,91)(H2,73,75,77,79,92)/b82-80+,83-81+
InChIKeyQDMCUVDDWUNQFK-OPJXFPRTSA-N
MW1267.31 g/mol
LogP12.54
Rot. Bonds24

About 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate

5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate (PubChem CID 59264190) has the molecular formula C65H54N24O6 and a molecular weight of 1267.31 g/mol. Its IUPAC name is 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate.

Molecular Properties

Compound Name5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate
PubChem CID59264190
Molecular FormulaC65H54N24O6
Molecular Weight1267.31 g/mol
Exact Mass1266.47
IUPAC Name5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate
SMILES[C-]#[N+]c1cnn(-c2ccccc2)c1/N=N/c1c(-c2ccc(COOCCCCCOC(=O)c3ccc(-c4nn(-c5nc(O)nc(Nc6ccc(C)cc6)n5)c(N)c4/N=N/c4c(C#N)cnn4-c4ccccc4)cc3)cc2)nn(-c2nc(O)nc(Nc3ccc(C)cc3)n2)c1N
InChIInChI=1S/C65H54N24O6/c1-39-17-29-46(30-18-39)72-60-74-62(78-64(91)76-60)88-55(67)53(80-82-57-45(35-66)36-70-86(57)48-13-7-4-8-14-48)52(85-88)43-25-27-44(28-26-43)59(90)93-33-11-6-12-34-94-95-38-41-21-23-42(24-22-41)51-54(81-83-58-50(69-3)37-71-87(58)49-15-9-5-10-16-49)56(68)89(84-51)63-75-61(77-65(92)79-63)73-47-31-19-40(2)20-32-47/h4-5,7-10,13-32,36-37H,6,11-12,33-34,38,67-68H2,1-2H3,(H2,72,74,76,78,91)(H2,73,75,77,79,92)/b82-80+,83-81+
InChIKeyQDMCUVDDWUNQFK-OPJXFPRTSA-N
XLogP12.54
TPSA387.53 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001267.31
LogP ≤ 512.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?
The IUPAC name of 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate (CID 59264190) is 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate.
What is the SMILES notation for 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?
The canonical SMILES for 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate is [C-]#[N+]c1cnn(-c2ccccc2)c1/N=N/c1c(-c2ccc(COOCCCCCOC(=O)c3ccc(-c4nn(-c5nc(O)nc(Nc6ccc(C)cc6)n5)c(N)c4/N=N/c4c(C#N)cnn4-c4ccccc4)cc3)cc2)nn(-c2nc(O)nc(Nc3ccc(C)cc3)n2)c1N.
What is the InChIKey of 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?
The InChIKey is QDMCUVDDWUNQFK-OPJXFPRTSA-N. The full InChI is InChI=1S/C65H54N24O6/c1-39-17-29-46(30-18-39)72-60-74-62(78-64(91)76-60)88-55(67)53(80-82-57-45(35-66)36-70-86(57)48-13-7-4-8-14-48)52(85-88)43-25-27-44(28-26-43)59(90)93-33-11-6-12-34-94-95-38-41-21-23-42(24-22-41)51-54(81-83-58-50(69-3)37-71-87(58)49-15-9-5-10-16-49)56(68)89(84-51)63-75-61(77-65(92)79-63)73-47-31-19-40(2)20-32-47/h4-5,7-10,13-32,36-37H,6,11-12,33-34,38,67-68H2,1-2H3,(H2,72,74,76,78,91)(H2,73,75,77,79,92)/b82-80+,83-81+.
What are the key properties of 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate?
5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate has a molecular weight of 1267.31 g/mol, XLogP of 12.54, 24 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-amino-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]pyrazol-3-yl]phenyl]methylperoxy]pentyl 4-[5-amino-4-[(4-cyano-1-phenylpyrazol-5-yl)diazenyl]-1-[4-hydroxy-6-(4-methylanilino)-1,3,5-triazin-2-yl]pyrazol-3-yl]benzoate is sourced from PubChem (CID 59264190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).