bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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

C187H133Cl4N93O47S4 — CID 159580462

IUPACbis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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
SMILESCOOSc1cnn(-c2cc(C(=O)O)cc(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.[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+]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/C47H31N19O9.2C37H27N19O9.C35H29N17O13S2.C31H19Cl4N19O7S2/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;2*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;1-13-23(43-45-27-21(66-65-64-3)11-38-49(27)19-7-15(29(53)54)5-16(8-19)30(55)56)25(36)51(47-13)33-40-34(42-35(61)41-33)52-26(37)24(14(2)48-52)44-46-28-22(67(4,62)63)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60;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/h4-19H,49-50H2,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,52,53,54,75);2*6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61);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+;2*47-45+,48-46+;45-43+,46-44+;47-45+,48-46+
InChIKeyMIYJQASBIQCDLF-PHEDHZLMSA-N
MW4704.81 g/mol
LogP27.18
Rot. Bonds64

About bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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

bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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 (PubChem CID 159580462) has the molecular formula C187H133Cl4N93O47S4 and a molecular weight of 4704.81 g/mol. Its IUPAC name is bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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.

Molecular Properties

Compound Namebis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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
PubChem CID159580462
Molecular FormulaC187H133Cl4N93O47S4
Molecular Weight4704.81 g/mol
Exact Mass4699.85
IUPAC Namebis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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
SMILESCOOSc1cnn(-c2cc(C(=O)O)cc(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.[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+]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/C47H31N19O9.2C37H27N19O9.C35H29N17O13S2.C31H19Cl4N19O7S2/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;2*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;1-13-23(43-45-27-21(66-65-64-3)11-38-49(27)19-7-15(29(53)54)5-16(8-19)30(55)56)25(36)51(47-13)33-40-34(42-35(61)41-33)52-26(37)24(14(2)48-52)44-46-28-22(67(4,62)63)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60;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/h4-19H,49-50H2,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,52,53,54,75);2*6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61);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+;2*47-45+,48-46+;45-43+,46-44+;47-45+,48-46+
InChIKeyMIYJQASBIQCDLF-PHEDHZLMSA-N
XLogP27.18
TPSA2029.04 Ų
H-Bond Donors33
H-Bond Acceptors119
Rotatable Bonds64
Heavy Atoms335
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004704.81
LogP ≤ 527.18
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 10119

Analyze bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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?
The IUPAC name of bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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 (CID 159580462) is bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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.
What is the SMILES notation for bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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?
The canonical SMILES for bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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 is COOSc1cnn(-c2cc(C(=O)O)cc(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.[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+]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 bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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?
The InChIKey is MIYJQASBIQCDLF-PHEDHZLMSA-N. The full InChI is InChI=1S/C47H31N19O9.2C37H27N19O9.C35H29N17O13S2.C31H19Cl4N19O7S2/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;2*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;1-13-23(43-45-27-21(66-65-64-3)11-38-49(27)19-7-15(29(53)54)5-16(8-19)30(55)56)25(36)51(47-13)33-40-34(42-35(61)41-33)52-26(37)24(14(2)48-52)44-46-28-22(67(4,62)63)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60;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/h4-19H,49-50H2,1-2H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,52,53,54,75);2*6-11H,39-40H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61);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+;2*47-45+,48-46+;45-43+,46-44+;47-45+,48-46+.
What are the key properties of bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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?
bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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 has a molecular weight of 4704.81 g/mol, XLogP of 27.18, 64 rotatable bonds, 33 hydrogen bond donors, and 119 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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;5-[5-[[5-amino-1-[4-[5-amino-4-[[1-(3,5-dicarboxyphenyl)-4-methylsulfonylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-4-methylperoxysulfanylpyrazol-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 is sourced from PubChem (CID 159580462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).