5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide

C150H106Cl4N74O38S4 — CID 160639907

IUPAC5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide
SMILESCOOSc1cnn(-c2cccc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.O=C=O.[C-]#[N+]c1c(-c2ccccc2)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(-c5ccccc5)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[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(Cl)c(S(=O)(=O)O)cc2Cl)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(Cl)c(S(=O)(=O)O)cc4Cl)c3N)n2)c1N
InChIInChI=1S/C47H31N19O9.C37H27N19O9.C34H29N17O11S2.C31H19Cl4N19O7S2.CO2/c1-21-32(55-57-39-31(20-48)34(23-10-6-4-7-11-23)61-63(39)29-16-25(41(67)68)14-26(17-29)42(69)70)37(49)65(59-21)45-52-46(54-47(75)53-45)66-38(50)33(22(2)60-66)56-58-40-36(51-3)35(24-12-8-5-9-13-24)62-64(40)30-18-27(43(71)72)15-28(19-30)44(73)74;1-13-23(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;1-14-23(42-44-27-21(63-62-61-3)12-37-48(27)19-7-5-6-16(9-19)29(52)53)25(35)50(46-14)32-39-33(41-34(58)40-32)51-26(36)24(15(2)47-51)43-45-28-22(64(4,59)60)13-38-49(28)20-10-17(30(54)55)8-18(11-20)31(56)57;1-11-23(45-47-27-13(8-36)9-40-51(27)19-4-16(34)21(6-14(19)32)62(56,57)58)25(37)53(49-11)29-42-30(44-31(55)43-29)54-26(38)24(12(2)50-54)46-48-28-18(39-3)10-41-52(28)20-5-17(35)22(7-15(20)33)63(59,60)61;2-1-3/h4-19H,49-50H2,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,52,53,54,75);6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);5-13H,35-36H2,1-4H3,(H,52,53)(H,54,55)(H,56,57)(H,39,40,41,58);4-7,9-10H,37-38H2,1-2H3,(H,56,57,58)(H,59,60,61)(H,42,43,44,55);/b57-55+,58-56+;47-45+,48-46+;44-42+,45-43+;47-45+,48-46+;
InChIKeyRJAQOCDKNCWJBI-BKPIIPJVSA-N
MW3823.06 g/mol
LogP22.14
Rot. Bonds51

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide

5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide (PubChem CID 160639907) has the molecular formula C150H106Cl4N74O38S4 and a molecular weight of 3823.06 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide.

Molecular Properties

Compound Name5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide
PubChem CID160639907
Molecular FormulaC150H106Cl4N74O38S4
Molecular Weight3823.06 g/mol
Exact Mass3818.63
IUPAC Name5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide
SMILESCOOSc1cnn(-c2cccc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.O=C=O.[C-]#[N+]c1c(-c2ccccc2)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(-c5ccccc5)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[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(Cl)c(S(=O)(=O)O)cc2Cl)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(Cl)c(S(=O)(=O)O)cc4Cl)c3N)n2)c1N
InChIInChI=1S/C47H31N19O9.C37H27N19O9.C34H29N17O11S2.C31H19Cl4N19O7S2.CO2/c1-21-32(55-57-39-31(20-48)34(23-10-6-4-7-11-23)61-63(39)29-16-25(41(67)68)14-26(17-29)42(69)70)37(49)65(59-21)45-52-46(54-47(75)53-45)66-38(50)33(22(2)60-66)56-58-40-36(51-3)35(24-12-8-5-9-13-24)62-64(40)30-18-27(43(71)72)15-28(19-30)44(73)74;1-13-23(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;1-14-23(42-44-27-21(63-62-61-3)12-37-48(27)19-7-5-6-16(9-19)29(52)53)25(35)50(46-14)32-39-33(41-34(58)40-32)51-26(36)24(15(2)47-51)43-45-28-22(64(4,59)60)13-38-49(28)20-10-17(30(54)55)8-18(11-20)31(56)57;1-11-23(45-47-27-13(8-36)9-40-51(27)19-4-16(34)21(6-14(19)32)62(56,57)58)25(37)53(49-11)29-42-30(44-31(55)43-29)54-26(38)24(12(2)50-54)46-48-28-18(39-3)10-41-52(28)20-5-17(35)22(7-15(20)33)63(59,60)61;2-1-3/h4-19H,49-50H2,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,52,53,54,75);6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);5-13H,35-36H2,1-4H3,(H,52,53)(H,54,55)(H,56,57)(H,39,40,41,58);4-7,9-10H,37-38H2,1-2H3,(H,56,57,58)(H,59,60,61)(H,42,43,44,55);/b57-55+,58-56+;47-45+,48-46+;44-42+,45-43+;47-45+,48-46+;
InChIKeyRJAQOCDKNCWJBI-BKPIIPJVSA-N
XLogP22.14
TPSA1616.87 Ų
H-Bond Donors25
H-Bond Acceptors97
Rotatable Bonds51
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003823.06
LogP ≤ 522.14
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1097

Analyze 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide 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-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide?
The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide (CID 160639907) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide.
What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide?
The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide is COOSc1cnn(-c2cccc(C(=O)O)c2)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(S(C)(=O)=O)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.O=C=O.[C-]#[N+]c1c(-c2ccccc2)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(-c5ccccc5)nn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c1N.[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(Cl)c(S(=O)(=O)O)cc2Cl)c1/N=N/c1c(C)nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(Cl)c(S(=O)(=O)O)cc4Cl)c3N)n2)c1N.
What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide?
The InChIKey is RJAQOCDKNCWJBI-BKPIIPJVSA-N. The full InChI is InChI=1S/C47H31N19O9.C37H27N19O9.C34H29N17O11S2.C31H19Cl4N19O7S2.CO2/c1-21-32(55-57-39-31(20-48)34(23-10-6-4-7-11-23)61-63(39)29-16-25(41(67)68)14-26(17-29)42(69)70)37(49)65(59-21)45-52-46(54-47(75)53-45)66-38(50)33(22(2)60-66)56-58-40-36(51-3)35(24-12-8-5-9-13-24)62-64(40)30-18-27(43(71)72)15-28(19-30)44(73)74;1-13-23(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;1-14-23(42-44-27-21(63-62-61-3)12-37-48(27)19-7-5-6-16(9-19)29(52)53)25(35)50(46-14)32-39-33(41-34(58)40-32)51-26(36)24(15(2)47-51)43-45-28-22(64(4,59)60)13-38-49(28)20-10-17(30(54)55)8-18(11-20)31(56)57;1-11-23(45-47-27-13(8-36)9-40-51(27)19-4-16(34)21(6-14(19)32)62(56,57)58)25(37)53(49-11)29-42-30(44-31(55)43-29)54-26(38)24(12(2)50-54)46-48-28-18(39-3)10-41-52(28)20-5-17(35)22(7-15(20)33)63(59,60)61;2-1-3/h4-19H,49-50H2,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,52,53,54,75);6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);5-13H,35-36H2,1-4H3,(H,52,53)(H,54,55)(H,56,57)(H,39,40,41,58);4-7,9-10H,37-38H2,1-2H3,(H,56,57,58)(H,59,60,61)(H,42,43,44,55);/b57-55+,58-56+;47-45+,48-46+;44-42+,45-43+;47-45+,48-46+;.
What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide?
5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide has a molecular weight of 3823.06 g/mol, XLogP of 22.14, 51 rotatable bonds, 25 hydrogen bond donors, and 97 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3-carboxyphenyl)-4-methylperoxysulfanylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-isocyano-3-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-cyano-3-phenylpyrazol-1-yl]benzene-1,3-dicarboxylic acid;4-[5-[[5-amino-1-[4-[5-amino-4-[[1-(2,5-dichloro-4-sulfophenyl)-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]-2,5-dichlorobenzenesulfonic acid;carbon dioxide is sourced from PubChem (CID 160639907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).