5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

C138H102N74O44S6 — CID 160999781

IUPAC5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1C#N.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.Cc1nn(-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)c(N)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C37H27N19O9.C35H23N19O9.C35H29N17O13S2.C31H23N19O13S4/c1-13-23(11-38)29(53(49-13)21-7-17(31(57)58)5-18(8-21)32(59)60)47-45-25-15(3)51-55(27(25)40)35-42-36(44-37(65)43-35)56-28(41)26(16(4)52-56)46-48-30-24(12-39)14(2)50-54(30)22-9-19(33(61)62)6-20(10-22)34(63)64;1-13-23(45-47-27-19(9-36)11-40-51(27)21-5-15(29(55)56)3-16(6-21)30(57)58)25(38)53(49-13)33-42-34(44-35(63)43-33)54-26(39)24(14(2)50-54)46-48-28-20(10-37)12-41-52(28)22-7-17(31(59)60)4-18(8-22)32(61)62;1-13-23(43-45-27-21(66(3,62)63)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(4,64)65)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60;1-13-23(41-43-27-15(9-32)11-36-47(27)17-3-19(64(52,53)54)7-20(4-17)65(55,56)57)25(34)49(45-13)29-38-30(40-31(51)39-29)50-26(35)24(14(2)46-50)42-44-28-16(10-33)12-37-48(28)18-5-21(66(58,59)60)8-22(6-18)67(61,62)63/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);3-8,11-12H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61);3-8,11-12H,34-35H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,38,39,40,51)/b2*47-45+,48-46+;45-43+,46-44+;43-41+,44-42+
InChIKeyTVSGDHKIUYVTMK-GBNAOYMESA-N
MW3693.21 g/mol
LogP11.75
Rot. Bonds50

About 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 160999781) has the molecular formula C138H102N74O44S6 and a molecular weight of 3693.21 g/mol. Its IUPAC name is 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID160999781
Molecular FormulaC138H102N74O44S6
Molecular Weight3693.21 g/mol
Exact Mass3690.63
IUPAC Name5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1C#N.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.Cc1nn(-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)c(N)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C37H27N19O9.C35H23N19O9.C35H29N17O13S2.C31H23N19O13S4/c1-13-23(11-38)29(53(49-13)21-7-17(31(57)58)5-18(8-21)32(59)60)47-45-25-15(3)51-55(27(25)40)35-42-36(44-37(65)43-35)56-28(41)26(16(4)52-56)46-48-30-24(12-39)14(2)50-54(30)22-9-19(33(61)62)6-20(10-22)34(63)64;1-13-23(45-47-27-19(9-36)11-40-51(27)21-5-15(29(55)56)3-16(6-21)30(57)58)25(38)53(49-13)33-42-34(44-35(63)43-33)54-26(39)24(14(2)50-54)46-48-28-20(10-37)12-41-52(28)22-7-17(31(59)60)4-18(8-22)32(61)62;1-13-23(43-45-27-21(66(3,62)63)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(4,64)65)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60;1-13-23(41-43-27-15(9-32)11-36-47(27)17-3-19(64(52,53)54)7-20(4-17)65(55,56)57)25(34)49(45-13)29-38-30(40-31(51)39-29)50-26(35)24(14(2)46-50)42-44-28-16(10-33)12-37-48(28)18-5-21(66(58,59)60)8-22(6-18)67(61,62)63/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);3-8,11-12H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61);3-8,11-12H,34-35H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,38,39,40,51)/b2*47-45+,48-46+;45-43+,46-44+;43-41+,44-42+
InChIKeyTVSGDHKIUYVTMK-GBNAOYMESA-N
XLogP11.75
TPSA1802.74 Ų
H-Bond Donors28
H-Bond Acceptors102
Rotatable Bonds50
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003693.21
LogP ≤ 511.75
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 10102

Analyze 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic 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-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 160999781) is 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is Cc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(/N=N/c2c(C)nn(-c3nc(O)nc(-n4nc(C)c(/N=N/c5c(C#N)c(C)nn5-c5cc(C(=O)O)cc(C(=O)O)c5)c4N)n3)c2N)c1C#N.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(C(=O)O)cc(C(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1.Cc1nn(-c2nc(O)nc(-n3nc(C)c(/N=N/c4c(C#N)cnn4-c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c4)c3N)n2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(S(=O)(=O)O)cc(S(=O)(=O)O)c1.Cc1nn(-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)c(N)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is TVSGDHKIUYVTMK-GBNAOYMESA-N. The full InChI is InChI=1S/C37H27N19O9.C35H23N19O9.C35H29N17O13S2.C31H23N19O13S4/c1-13-23(11-38)29(53(49-13)21-7-17(31(57)58)5-18(8-21)32(59)60)47-45-25-15(3)51-55(27(25)40)35-42-36(44-37(65)43-35)56-28(41)26(16(4)52-56)46-48-30-24(12-39)14(2)50-54(30)22-9-19(33(61)62)6-20(10-22)34(63)64;1-13-23(45-47-27-19(9-36)11-40-51(27)21-5-15(29(55)56)3-16(6-21)30(57)58)25(38)53(49-13)33-42-34(44-35(63)43-33)54-26(39)24(14(2)50-54)46-48-28-20(10-37)12-41-52(28)22-7-17(31(59)60)4-18(8-22)32(61)62;1-13-23(43-45-27-21(66(3,62)63)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(4,64)65)12-39-50(28)20-9-17(31(57)58)6-18(10-20)32(59)60;1-13-23(41-43-27-15(9-32)11-36-47(27)17-3-19(64(52,53)54)7-20(4-17)65(55,56)57)25(34)49(45-13)29-38-30(40-31(51)39-29)50-26(35)24(14(2)46-50)42-44-28-16(10-33)12-37-48(28)18-5-21(66(58,59)60)8-22(6-18)67(61,62)63/h5-10H,40-41H2,1-4H3,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,42,43,44,65);3-8,11-12H,38-39H2,1-2H3,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,42,43,44,63);5-12H,36-37H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,40,41,42,61);3-8,11-12H,34-35H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,38,39,40,51)/b2*47-45+,48-46+;45-43+,46-44+;43-41+,44-42+.
What are the key properties of 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 3693.21 g/mol, XLogP of 11.75, 50 rotatable bonds, 28 hydrogen bond donors, and 102 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-dicarboxyphenyl)-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-[[4-cyano-1-(3,5-dicarboxyphenyl)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]benzene-1,3-dicarboxylic acid;5-[5-[[5-amino-1-[4-[5-amino-4-[[4-cyano-1-(3,5-disulfophenyl)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]benzene-1,3-disulfonic 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-methylsulfonylpyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 160999781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).