2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid

C45H39N9O6S — CID 137279928

About 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid

2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 137279928) has the molecular formula C45H39N9O6S and a molecular weight of 833.93 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 137279928
• Molecular Formula: C45H39N9O6S
• Molecular Weight: 833.93 g/mol
• Exact Mass: 833.27
• IUPAC Name: 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• SMILES: COc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(/N=N/c4ccccc4S(=O)(=O)O)c(C)c3)cc2C)c(CO)cc1/N=N/c1ccc2cc(Nc3ccccc3)ccc2c1O
• InChI: InChI=1S/C45H39N9O6S/c1-27-20-34(16-19-36(27)48-49-37-12-8-9-13-44(37)61(57,58)59)47-51-39-21-29(3)40(22-28(39)2)52-53-41-25-43(60-4)42(24-31(41)26-55)54-50-38-18-14-30-23-33(15-17-35(30)45(38)56)46-32-10-6-5-7-11-32/h5-25,46,55-56H,26H2,1-4H3,(H,57,58,59)/b49-48+,51-47+,53-52+,54-50+
• InChIKey: IIRDBUWYDPPGJN-BOPMLPKYSA-N
• XLogP: 13.62
• TPSA: 214.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.93
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (CID 137279928) is 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is COc1cc(/N=N/c2cc(C)c(/N=N/c3ccc(/N=N/c4ccccc4S(=O)(=O)O)c(C)c3)cc2C)c(CO)cc1/N=N/c1ccc2cc(Nc3ccccc3)ccc2c1O.

What is the InChIKey of 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The InChIKey is IIRDBUWYDPPGJN-BOPMLPKYSA-N. The full InChI is InChI=1S/C45H39N9O6S/c1-27-20-34(16-19-36(27)48-49-37-12-8-9-13-44(37)61(57,58)59)47-51-39-21-29(3)40(22-28(39)2)52-53-41-25-43(60-4)42(24-31(41)26-55)54-50-38-18-14-30-23-33(15-17-35(30)45(38)56)46-32-10-6-5-7-11-32/h5-25,46,55-56H,26H2,1-4H3,(H,57,58,59)/b49-48+,51-47+,53-52+,54-50+.

What are the key properties of 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 833.93 g/mol, XLogP of 13.62, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 137279928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).