2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid

C38H28N8O12S2 — CID 3017853

IUPAC2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2ccc(O)c(C(=O)O)c2)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(O)cc2ccc(N3N=C(C)C(/N=N/c4ccccc4)C3=O)cc2c1S(=O)(=O)O
InChIInChI=1S/C38H28N8O12S2/c1-19-33(42-39-21-6-4-3-5-7-21)37(49)46(45-19)23-10-8-20-14-31(48)35(36(26(20)16-23)60(55,56)57)44-43-34-25-12-11-24(59(52,53)54)17-27(25)29(18-32(34)58-2)41-40-22-9-13-30(47)28(15-22)38(50)51/h3-18,33,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)/b41-40+,42-39+,44-43+
InChIKeyQOUZHYIOPHRTJE-GJGYEWHGSA-N
MW852.82 g/mol
LogP8.31
Rot. Bonds11

About 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid

2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid (PubChem CID 3017853) has the molecular formula C38H28N8O12S2 and a molecular weight of 852.82 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
PubChem CID3017853
Molecular FormulaC38H28N8O12S2
Molecular Weight852.82 g/mol
Exact Mass852.13
IUPAC Name2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESCOc1cc(/N=N/c2ccc(O)c(C(=O)O)c2)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(O)cc2ccc(N3N=C(C)C(/N=N/c4ccccc4)C3=O)cc2c1S(=O)(=O)O
InChIInChI=1S/C38H28N8O12S2/c1-19-33(42-39-21-6-4-3-5-7-21)37(49)46(45-19)23-10-8-20-14-31(48)35(36(26(20)16-23)60(55,56)57)44-43-34-25-12-11-24(59(52,53)54)17-27(25)29(18-32(34)58-2)41-40-22-9-13-30(47)28(15-22)38(50)51/h3-18,33,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)/b41-40+,42-39+,44-43+
InChIKeyQOUZHYIOPHRTJE-GJGYEWHGSA-N
XLogP8.31
TPSA302.56 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.82
LogP ≤ 58.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485
trisodium;2-[[3-[3-methyl-5-oxo-4-[(4-sulfophenyl)diazenyl]-4H-pyrazol-1-yl]phenyl]diazenyl]-4-[(8-oxido-7-phenyldiazenyl-3,6-disulfonaphthalen-1-yl)diazenyl]benzene-1,3-diolate
CID 102058857
4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)
CID 158086889
4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
CID 136612688
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
CID 137241905
CID 137241905
5-[[4-[4-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
CID 136830313
5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 141224308
copper;4-[[8-hydroxy-7-[[2-hydroxy-4-[2-[2-[5-hydroxy-4-[[1-hydroxy-3-methyl-7-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalen-2-yl]diazenyl]-2-methoxyphenyl]sulfonylethoxy]ethylsulfonyl]-5-methoxyphenyl]diazenyl]-6-methylnaphthalen-2-yl]diazenyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 21026774
copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
CID 165361173
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
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid (CID 3017853) is 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid is COc1cc(/N=N/c2ccc(O)c(C(=O)O)c2)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(O)cc2ccc(N3N=C(C)C(/N=N/c4ccccc4)C3=O)cc2c1S(=O)(=O)O.
What is the InChIKey of 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The InChIKey is QOUZHYIOPHRTJE-GJGYEWHGSA-N. The full InChI is InChI=1S/C38H28N8O12S2/c1-19-33(42-39-21-6-4-3-5-7-21)37(49)46(45-19)23-10-8-20-14-31(48)35(36(26(20)16-23)60(55,56)57)44-43-34-25-12-11-24(59(52,53)54)17-27(25)29(18-32(34)58-2)41-40-22-9-13-30(47)28(15-22)38(50)51/h3-18,33,47-48H,1-2H3,(H,50,51)(H,52,53,54)(H,55,56,57)/b41-40+,42-39+,44-43+.
What are the key properties of 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid has a molecular weight of 852.82 g/mol, XLogP of 8.31, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[[3-hydroxy-7-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)-1-sulfonaphthalen-2-yl]diazenyl]-3-methoxy-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid is sourced from PubChem (CID 3017853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).