5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C29H21F2N7O13S4 — CID 136653779

About 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136653779) has the molecular formula C29H21F2N7O13S4 and a molecular weight of 841.79 g/mol. Its IUPAC name is 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136653779
• Molecular Formula: C29H21F2N7O13S4
• Molecular Weight: 841.79 g/mol
• Exact Mass: 841.00
• IUPAC Name: 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(F)ccc5S(=O)(=O)O)c(N)c4c3O)cc2F)cc1
• InChI: InChI=1S/C29H21F2N7O13S4/c1-13-2-5-16(6-3-13)33-34-18-12-22(53(43,44)45)20(11-17(18)31)36-38-28-24(55(49,50)51)9-14-8-23(54(46,47)48)27(26(32)25(14)29(28)39)37-35-19-10-15(30)4-7-21(19)52(40,41)42/h2-12,39H,32H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b34-33+,37-35+,38-36+
• InChIKey: YGPOHLMWWFCACK-PUHBABMSSA-N
• XLogP: 6.95
• TPSA: 337.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	841.79
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 136653779) is 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is Cc1ccc(/N=N/c2cc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(F)ccc5S(=O)(=O)O)c(N)c4c3O)cc2F)cc1.

What is the InChIKey of 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is YGPOHLMWWFCACK-PUHBABMSSA-N. The full InChI is InChI=1S/C29H21F2N7O13S4/c1-13-2-5-16(6-3-13)33-34-18-12-22(53(43,44)45)20(11-17(18)31)36-38-28-24(55(49,50)51)9-14-8-23(54(46,47)48)27(26(32)25(14)29(28)39)37-35-19-10-15(30)4-7-21(19)52(40,41)42/h2-12,39H,32H2,1H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b34-33+,37-35+,38-36+.

What are the key properties of 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 841.79 g/mol, XLogP of 6.95, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-6-[(5-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136653779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).