3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C23H17AsBr2N4O11S2 — CID 136728692

About 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136728692) has the molecular formula C23H17AsBr2N4O11S2 and a molecular weight of 824.27 g/mol. Its IUPAC name is 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136728692
• Molecular Formula: C23H17AsBr2N4O11S2
• Molecular Weight: 824.27 g/mol
• Exact Mass: 821.79
• IUPAC Name: 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• SMILES: Cc1cc(Br)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4[As](=O)(O)O)c(O)c3c2O)c(Br)c1
• InChI: InChI=1S/C23H17AsBr2N4O11S2/c1-10-6-13(25)19(14(26)7-10)28-30-21-17(43(39,40)41)9-11-8-16(42(36,37)38)20(22(31)18(11)23(21)32)29-27-15-5-3-2-4-12(15)24(33,34)35/h2-9,31-32H,1H3,(H2,33,34,35)(H,36,37,38)(H,39,40,41)/b29-27+,30-28+
• InChIKey: PXANOQVRODFVGZ-QAVVBOBSSA-N
• XLogP: 4.97
• TPSA: 256.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.27
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 136728692) is 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is Cc1cc(Br)c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4[As](=O)(O)O)c(O)c3c2O)c(Br)c1.

What is the InChIKey of 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is PXANOQVRODFVGZ-QAVVBOBSSA-N. The full InChI is InChI=1S/C23H17AsBr2N4O11S2/c1-10-6-13(25)19(14(26)7-10)28-30-21-17(43(39,40)41)9-11-8-16(42(36,37)38)20(22(31)18(11)23(21)32)29-27-15-5-3-2-4-12(15)24(33,34)35/h2-9,31-32H,1H3,(H2,33,34,35)(H,36,37,38)(H,39,40,41)/b29-27+,30-28+.

What are the key properties of 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?

3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 824.27 g/mol, XLogP of 4.97, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-arsonophenyl)diazenyl]-6-[(2,6-dibromo-4-methylphenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136728692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).