8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

C46H31N7O8S2 — CID 140963073

About 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 140963073) has the molecular formula C46H31N7O8S2 and a molecular weight of 873.93 g/mol. Its IUPAC name is 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 140963073
• Molecular Formula: C46H31N7O8S2
• Molecular Weight: 873.93 g/mol
• Exact Mass: 873.17
• IUPAC Name: 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(/N=N/c3ccc(/N=N/c4ccc5c(O)cccc5c4)c4ccc(S(=O)(=O)O)cc34)ccc(/N=N/c3ccc4cc(Nc5ccccc5)ccc4c3O)c2c1
• InChI: InChI=1S/C46H31N7O8S2/c54-45-8-4-5-27-24-31(11-14-34(27)45)48-49-40-19-21-42(38-25-32(62(56,57)58)12-16-36(38)40)51-50-41-20-22-43(39-26-33(63(59,60)61)13-17-37(39)41)52-53-44-18-9-28-23-30(10-15-35(28)46(44)55)47-29-6-2-1-3-7-29/h1-26,47,54-55H,(H,56,57,58)(H,59,60,61)/b49-48+,51-50+,53-52+
• InChIKey: AVEDKMUAEWATJL-BHJNILFUSA-N
• XLogP: 13.19
• TPSA: 235.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.93
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid (CID 140963073) is 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid is O=S(=O)(O)c1ccc2c(/N=N/c3ccc(/N=N/c4ccc5c(O)cccc5c4)c4ccc(S(=O)(=O)O)cc34)ccc(/N=N/c3ccc4cc(Nc5ccccc5)ccc4c3O)c2c1.

What is the InChIKey of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is AVEDKMUAEWATJL-BHJNILFUSA-N. The full InChI is InChI=1S/C46H31N7O8S2/c54-45-8-4-5-27-24-31(11-14-34(27)45)48-49-40-19-21-42(38-25-32(62(56,57)58)12-16-36(38)40)51-50-41-20-22-43(39-26-33(63(59,60)61)13-17-37(39)41)52-53-44-18-9-28-23-30(10-15-35(28)46(44)55)47-29-6-2-1-3-7-29/h1-26,47,54-55H,(H,56,57,58)(H,59,60,61)/b49-48+,51-50+,53-52+.

What are the key properties of 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?

8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 873.93 g/mol, XLogP of 13.19, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 140963073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).