5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

C53H46N22O10 — CID 58876263

IUPAC5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2nc(O)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)c(N)c1/N=N/c1c(CCCCCc2cnn(-c3ccccc3)c2/N=N/c2c(C)nn(-c3nc(O)nc(Nc4cc(C(=O)O)cc(C(=O)O)c4)n3)c2N)cnn1-c1ccccc1
InChIInChI=1S/C53H46N22O10/c1-26-38(40(54)74(70-26)50-60-48(62-52(84)64-50)58-34-20-30(44(76)77)18-31(21-34)45(78)79)66-68-42-28(24-56-72(42)36-14-8-4-9-15-36)12-6-3-7-13-29-25-57-73(37-16-10-5-11-17-37)43(29)69-67-39-27(2)71-75(41(39)55)51-61-49(63-53(85)65-51)59-35-22-32(46(80)81)19-33(23-35)47(82)83/h4-5,8-11,14-25H,3,6-7,12-13,54-55H2,1-2H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,58,60,62,64,84)(H2,59,61,63,65,85)/b68-66+,69-67+
InChIKeyIQMVSSOYKIQFAT-WIQPLMEFSA-N
MW1151.09 g/mol
LogP8.06
Rot. Bonds22

About 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid

5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 58876263) has the molecular formula C53H46N22O10 and a molecular weight of 1151.09 g/mol. Its IUPAC name is 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
PubChem CID58876263
Molecular FormulaC53H46N22O10
Molecular Weight1151.09 g/mol
Exact Mass1150.38
IUPAC Name5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
SMILESCc1nn(-c2nc(O)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)c(N)c1/N=N/c1c(CCCCCc2cnn(-c3ccccc3)c2/N=N/c2c(C)nn(-c3nc(O)nc(Nc4cc(C(=O)O)cc(C(=O)O)c4)n3)c2N)cnn1-c1ccccc1
InChIInChI=1S/C53H46N22O10/c1-26-38(40(54)74(70-26)50-60-48(62-52(84)64-50)58-34-20-30(44(76)77)18-31(21-34)45(78)79)66-68-42-28(24-56-72(42)36-14-8-4-9-15-36)12-6-3-7-13-29-25-57-73(37-16-10-5-11-17-37)43(29)69-67-39-27(2)71-75(41(39)55)51-61-49(63-53(85)65-51)59-35-22-32(46(80)81)19-33(23-35)47(82)83/h4-5,8-11,14-25H,3,6-7,12-13,54-55H2,1-2H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,58,60,62,64,84)(H2,59,61,63,65,85)/b68-66+,69-67+
InChIKeyIQMVSSOYKIQFAT-WIQPLMEFSA-N
XLogP8.06
TPSA463.82 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001151.09
LogP ≤ 58.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid (CID 58876263) is 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is Cc1nn(-c2nc(O)nc(Nc3cc(C(=O)O)cc(C(=O)O)c3)n2)c(N)c1/N=N/c1c(CCCCCc2cnn(-c3ccccc3)c2/N=N/c2c(C)nn(-c3nc(O)nc(Nc4cc(C(=O)O)cc(C(=O)O)c4)n3)c2N)cnn1-c1ccccc1.
What is the InChIKey of 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is IQMVSSOYKIQFAT-WIQPLMEFSA-N. The full InChI is InChI=1S/C53H46N22O10/c1-26-38(40(54)74(70-26)50-60-48(62-52(84)64-50)58-34-20-30(44(76)77)18-31(21-34)45(78)79)66-68-42-28(24-56-72(42)36-14-8-4-9-15-36)12-6-3-7-13-29-25-57-73(37-16-10-5-11-17-37)43(29)69-67-39-27(2)71-75(41(39)55)51-61-49(63-53(85)65-51)59-35-22-32(46(80)81)19-33(23-35)47(82)83/h4-5,8-11,14-25H,3,6-7,12-13,54-55H2,1-2H3,(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,58,60,62,64,84)(H2,59,61,63,65,85)/b68-66+,69-67+.
What are the key properties of 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid?
5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 1151.09 g/mol, XLogP of 8.06, 22 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-amino-4-[[4-[5-[5-[[5-amino-1-[4-(3,5-dicarboxyanilino)-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazol-4-yl]pentyl]-1-phenylpyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58876263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).