5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

C138H96N76O40S4 — CID 159562970

IUPAC5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILES[C-]#[N+]c1c(C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2cc(SOOO)cc(S(=O)(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(SOOO)cc(S(=O)(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2ccc(C(=O)O)c(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)O)c(C(=O)O)c4)c3N)n2)c1N
InChIInChI=1S/C37H27N19O9.2C35H23N19O9.C31H23N19O13S4/c1-13-23(12-38)29(53(49-13)21-8-17(31(57)58)6-18(9-21)32(59)60)47-45-24-14(2)51-55(27(24)39)35-42-36(44-37(65)43-35)56-28(40)25(15(3)52-56)46-48-30-26(41-5)16(4)50-54(30)22-10-19(33(61)62)7-20(11-22)34(63)64;1-13-23(45-47-27-19(10-36)11-40-51(27)20-6-15(29(55)56)4-16(7-20)30(57)58)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)21-8-17(31(59)60)5-18(9-21)32(61)62;1-13-23(45-47-27-15(10-36)11-40-51(27)16-4-6-18(29(55)56)20(8-16)31(59)60)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)17-5-7-19(30(57)58)21(9-17)32(61)62;1-13-23(41-43-27-15(10-32)11-36-47(27)16-4-18(64-62-60-52)8-20(6-16)66(54,55)56)25(33)49(45-13)29-38-30(40-31(51)39-29)50-26(34)24(14(2)46-50)42-44-28-22(35-3)12-37-48(28)17-5-19(65-63-61-53)9-21(7-17)67(57,58)59/h6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);2*4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);4-9,11-12,52-53H,33-34H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,38,39,40,51)/b3*47-45+,48-46+;43-41+,44-42+
InChIKeyMGVTWPRRJDGSHN-VSYRONKCSA-N
MW3587.05 g/mol
LogP17.76
Rot. Bonds52

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 159562970) has the molecular formula C138H96N76O40S4 and a molecular weight of 3587.05 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID159562970
Molecular FormulaC138H96N76O40S4
Molecular Weight3587.05 g/mol
Exact Mass3584.67
IUPAC Name5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
SMILES[C-]#[N+]c1c(C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2cc(SOOO)cc(S(=O)(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(SOOO)cc(S(=O)(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2ccc(C(=O)O)c(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)O)c(C(=O)O)c4)c3N)n2)c1N
InChIInChI=1S/C37H27N19O9.2C35H23N19O9.C31H23N19O13S4/c1-13-23(12-38)29(53(49-13)21-8-17(31(57)58)6-18(9-21)32(59)60)47-45-24-14(2)51-55(27(24)39)35-42-36(44-37(65)43-35)56-28(40)25(15(3)52-56)46-48-30-26(41-5)16(4)50-54(30)22-10-19(33(61)62)7-20(11-22)34(63)64;1-13-23(45-47-27-19(10-36)11-40-51(27)20-6-15(29(55)56)4-16(7-20)30(57)58)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)21-8-17(31(59)60)5-18(9-21)32(61)62;1-13-23(45-47-27-15(10-36)11-40-51(27)16-4-6-18(29(55)56)20(8-16)31(59)60)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)17-5-7-19(30(57)58)21(9-17)32(61)62;1-13-23(41-43-27-15(10-32)11-36-47(27)16-4-18(64-62-60-52)8-20(6-16)66(54,55)56)25(33)49(45-13)29-38-30(40-31(51)39-29)50-26(34)24(14(2)46-50)42-44-28-22(35-3)12-37-48(28)17-5-19(65-63-61-53)9-21(7-17)67(57,58)59/h6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);2*4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);4-9,11-12,52-53H,33-34H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,38,39,40,51)/b3*47-45+,48-46+;43-41+,44-42+
InChIKeyMGVTWPRRJDGSHN-VSYRONKCSA-N
XLogP17.76
TPSA1672.96 Ų
H-Bond Donors28
H-Bond Acceptors100
Rotatable Bonds52
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003587.05
LogP ≤ 517.76
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 10100

Analyze 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid (CID 159562970) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is [C-]#[N+]c1c(C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)c(C)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2cc(SOOO)cc(S(=O)(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(SOOO)cc(S(=O)(=O)O)c4)c3N)n2)c1N.[C-]#[N+]c1cnn(-c2ccc(C(=O)O)c(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4ccc(C(=O)O)c(C(=O)O)c4)c3N)n2)c1N.
What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is MGVTWPRRJDGSHN-VSYRONKCSA-N. The full InChI is InChI=1S/C37H27N19O9.2C35H23N19O9.C31H23N19O13S4/c1-13-23(12-38)29(53(49-13)21-8-17(31(57)58)6-18(9-21)32(59)60)47-45-24-14(2)51-55(27(24)39)35-42-36(44-37(65)43-35)56-28(40)25(15(3)52-56)46-48-30-26(41-5)16(4)50-54(30)22-10-19(33(61)62)7-20(11-22)34(63)64;1-13-23(45-47-27-19(10-36)11-40-51(27)20-6-15(29(55)56)4-16(7-20)30(57)58)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)21-8-17(31(59)60)5-18(9-21)32(61)62;1-13-23(45-47-27-15(10-36)11-40-51(27)16-4-6-18(29(55)56)20(8-16)31(59)60)25(37)53(49-13)33-42-34(44-35(63)43-33)54-26(38)24(14(2)50-54)46-48-28-22(39-3)12-41-52(28)17-5-7-19(30(57)58)21(9-17)32(61)62;1-13-23(41-43-27-15(10-32)11-36-47(27)16-4-18(64-62-60-52)8-20(6-16)66(54,55)56)25(33)49(45-13)29-38-30(40-31(51)39-29)50-26(34)24(14(2)46-50)42-44-28-22(35-3)12-37-48(28)17-5-19(65-63-61-53)9-21(7-17)67(57,58)59/h6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);2*4-9,11-12H,37-38H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);4-9,11-12,52-53H,33-34H2,1-2H3,(H,54,55,56)(H,57,58,59)(H,38,39,40,51)/b3*47-45+,48-46+;43-41+,44-42+.
What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid?
5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 3587.05 g/mol, XLogP of 17.76, 52 rotatable bonds, 28 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyano-3-methylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,4-dicarboxyphenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]phthalic acid;3-[5-[[5-amino-1-[4-[5-amino-4-[[4-isocyano-1-[3-sulfo-5-(trioxidanylsulfanyl)phenyl]pyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]-5-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 159562970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).