4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C40H28N10O19S4 — CID 165363378

About 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 165363378) has the molecular formula C40H28N10O19S4 and a molecular weight of 1080.98 g/mol. Its IUPAC name is 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 165363378
• Molecular Formula: C40H28N10O19S4
• Molecular Weight: 1080.98 g/mol
• Exact Mass: 1080.04
• IUPAC Name: 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: O=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3cc(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)c(O)c(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4)c3O)cc2)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C40H28N10O19S4/c51-34-18-28(71(61,62)63)14-20-13-27(70(58,59)60)17-31(37(20)34)45-47-33-19-32(46-43-23-5-1-21(2-6-23)41-29-11-9-25(49(54)55)15-35(29)72(64,65)66)39(52)38(40(33)53)48-44-24-7-3-22(4-8-24)42-30-12-10-26(50(56)57)16-36(30)73(67,68)69/h1-19,41-42,51-53H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b46-43+,47-45+,48-44+
• InChIKey: YQIYMJRNCXXGQC-PZNNWFDPSA-N
• XLogP: 9.49
• TPSA: 462.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1080.98
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 165363378) is 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is O=[N+]([O-])c1ccc(Nc2ccc(/N=N/c3cc(/N=N/c4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c45)c(O)c(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4)c3O)cc2)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is YQIYMJRNCXXGQC-PZNNWFDPSA-N. The full InChI is InChI=1S/C40H28N10O19S4/c51-34-18-28(71(61,62)63)14-20-13-27(70(58,59)60)17-31(37(20)34)45-47-33-19-32(46-43-23-5-1-21(2-6-23)41-29-11-9-25(49(54)55)15-35(29)72(64,65)66)39(52)38(40(33)53)48-44-24-7-3-22(4-8-24)42-30-12-10-26(50(56)57)16-36(30)73(67,68)69/h1-19,41-42,51-53H,(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b46-43+,47-45+,48-44+.

What are the key properties of 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1080.98 g/mol, XLogP of 9.49, 16 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,4-dihydroxy-3,5-bis[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 165363378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).