2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid

C23H15AsBr2N4O13S2 — CID 136726074

IUPAC2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc([As](=O)(O)O)c3)c(O)c2c1O
InChIInChI=1S/C23H15AsBr2N4O13S2/c25-11-7-13(23(33)34)18(14(26)8-11)28-30-20-16(45(41,42)43)5-9-4-15(44(38,39)40)19(21(31)17(9)22(20)32)29-27-12-3-1-2-10(6-12)24(35,36)37/h1-8,31-32H,(H,33,34)(H2,35,36,37)(H,38,39,40)(H,41,42,43)/b29-27+,30-28+
InChIKeyFAGXHJNTNZBEPR-QAVVBOBSSA-N
MW854.25 g/mol
LogP4.36
Rot. Bonds8

About 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid

2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid (PubChem CID 136726074) has the molecular formula C23H15AsBr2N4O13S2 and a molecular weight of 854.25 g/mol. Its IUPAC name is 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid
PubChem CID136726074
Molecular FormulaC23H15AsBr2N4O13S2
Molecular Weight854.25 g/mol
Exact Mass851.77
IUPAC Name2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid
SMILESO=C(O)c1cc(Br)cc(Br)c1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc([As](=O)(O)O)c3)c(O)c2c1O
InChIInChI=1S/C23H15AsBr2N4O13S2/c25-11-7-13(23(33)34)18(14(26)8-11)28-30-20-16(45(41,42)43)5-9-4-15(44(38,39)40)19(21(31)17(9)22(20)32)29-27-12-3-1-2-10(6-12)24(35,36)37/h1-8,31-32H,(H,33,34)(H2,35,36,37)(H,38,39,40)(H,41,42,43)/b29-27+,30-28+
InChIKeyFAGXHJNTNZBEPR-QAVVBOBSSA-N
XLogP4.36
TPSA293.47 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.25
LogP ≤ 54.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 136728692
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516
4-amino-5-hydroxy-3-[(4-hydroxyphenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136934696
3-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136740113
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137255453
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
CID 156592425
CID 156592425
CID 137221871
CID 137221871
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
3-(2-arsonophenyl)-4,5-dihydroxy-6-(2,4,6-tribromophenyl)naphthalene-2,7-disulfonic acid
CID 101397671

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid?
The IUPAC name of 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid (CID 136726074) is 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid is O=C(O)c1cc(Br)cc(Br)c1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc([As](=O)(O)O)c3)c(O)c2c1O.
What is the InChIKey of 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid?
The InChIKey is FAGXHJNTNZBEPR-QAVVBOBSSA-N. The full InChI is InChI=1S/C23H15AsBr2N4O13S2/c25-11-7-13(23(33)34)18(14(26)8-11)28-30-20-16(45(41,42)43)5-9-4-15(44(38,39)40)19(21(31)17(9)22(20)32)29-27-12-3-1-2-10(6-12)24(35,36)37/h1-8,31-32H,(H,33,34)(H2,35,36,37)(H,38,39,40)(H,41,42,43)/b29-27+,30-28+.
What are the key properties of 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid?
2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid has a molecular weight of 854.25 g/mol, XLogP of 4.36, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3-arsonophenyl)diazenyl]-1,8-dihydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3,5-dibromobenzoic acid is sourced from PubChem (CID 136726074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).