5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

C38H24N8O17S3 — CID 23576684

IUPAC5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)C1=NN(c2ccc(SOOO)cc2)C(=O)C1/N=N/c1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc(S(=O)(=O)O)cc34)c(O)c2c1
InChIInChI=1S/C38H24N8O17S3/c47-34-26-15-20(39-44-32-33(38(53)54)45-46(35(32)48)22-3-5-23(6-4-22)64-62-60-55)2-1-17(26)14-30(65-63-61-56)31(34)43-42-29-10-9-28(25-8-7-24(16-27(25)29)66(57,58)59)41-40-21-12-18(36(49)50)11-19(13-21)37(51)52/h1-16,32,47,55-56H,(H,49,50)(H,51,52)(H,53,54)(H,57,58,59)/b41-40+,43-42+,44-39+
InChIKeyRNKLUDQPZUVEJN-XLOLOKAYSA-N
MW960.85 g/mol
LogP8.97
Rot. Bonds17

About 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 23576684) has the molecular formula C38H24N8O17S3 and a molecular weight of 960.85 g/mol. Its IUPAC name is 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
PubChem CID23576684
Molecular FormulaC38H24N8O17S3
Molecular Weight960.85 g/mol
Exact Mass960.04
IUPAC Name5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)C1=NN(c2ccc(SOOO)cc2)C(=O)C1/N=N/c1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc(S(=O)(=O)O)cc34)c(O)c2c1
InChIInChI=1S/C38H24N8O17S3/c47-34-26-15-20(39-44-32-33(38(53)54)45-46(35(32)48)22-3-5-23(6-4-22)64-62-60-55)2-1-17(26)14-30(65-63-61-56)31(34)43-42-29-10-9-28(25-8-7-24(16-27(25)29)66(57,58)59)41-40-21-12-18(36(49)50)11-19(13-21)37(51)52/h1-16,32,47,55-56H,(H,49,50)(H,51,52)(H,53,54)(H,57,58,59)/b41-40+,43-42+,44-39+
InChIKeyRNKLUDQPZUVEJN-XLOLOKAYSA-N
XLogP8.97
TPSA370.71 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500960.85
LogP ≤ 58.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
CID 135962525
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962530
CID 170843264
CID 170843264
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
7-[[3-hydroxy-4-[[1-hydroxy-7-(2-sulfoethylamino)-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 135979741
4-[(6-amino-5-hydroxy-7-hydroxysulfanylnaphthalen-2-yl)diazenyl]-5-oxo-1-(4-sulfanylphenyl)-4H-pyrazole-3-carboxylic acid
CID 163932979

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 23576684) is 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is O=C(O)C1=NN(c2ccc(SOOO)cc2)C(=O)C1/N=N/c1ccc2cc(SOOO)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccc(S(=O)(=O)O)cc34)c(O)c2c1.
What is the InChIKey of 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is RNKLUDQPZUVEJN-XLOLOKAYSA-N. The full InChI is InChI=1S/C38H24N8O17S3/c47-34-26-15-20(39-44-32-33(38(53)54)45-46(35(32)48)22-3-5-23(6-4-22)64-62-60-55)2-1-17(26)14-30(65-63-61-56)31(34)43-42-29-10-9-28(25-8-7-24(16-27(25)29)66(57,58)59)41-40-21-12-18(36(49)50)11-19(13-21)37(51)52/h1-16,32,47,55-56H,(H,49,50)(H,51,52)(H,53,54)(H,57,58,59)/b41-40+,43-42+,44-39+.
What are the key properties of 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?
5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 960.85 g/mol, XLogP of 8.97, 17 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[7-[[3-carboxy-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]-4H-pyrazol-4-yl]diazenyl]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23576684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).