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

C45H39N9O4S — CID 159093565

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

2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (PubChem CID 159093565) has the molecular formula C45H39N9O4S and a molecular weight of 801.93 g/mol. Its IUPAC name is 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 159093565
• Molecular Formula: C45H39N9O4S
• Molecular Weight: 801.93 g/mol
• Exact Mass: 801.28
• IUPAC Name: 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccc4cc(NCc5ccccc5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1
• InChI: InChI=1S/C45H39N9O4S/c1-28-22-36(16-20-38(28)49-47-35-17-21-39(29(2)23-35)50-51-40-12-8-9-13-44(40)59(56,57)58)48-53-42-24-31(4)43(25-30(42)3)54-52-41-19-14-33-26-34(15-18-37(33)45(41)55)46-27-32-10-6-5-7-11-32/h5-26,46,55H,27H2,1-4H3,(H,56,57,58)/b49-47+,51-50+,53-48+,54-52+
• InChIKey: JWFGPQCCHSJCAG-QOTKVAAGSA-N
• XLogP: 14.30
• TPSA: 185.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.93
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid (CID 159093565) is 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid.

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

The canonical SMILES for 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is Cc1cc(/N=N/c2cc(C)c(/N=N/c3ccc4cc(NCc5ccccc5)ccc4c3O)cc2C)ccc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)O)c(C)c1.

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

The InChIKey is JWFGPQCCHSJCAG-QOTKVAAGSA-N. The full InChI is InChI=1S/C45H39N9O4S/c1-28-22-36(16-20-38(28)49-47-35-17-21-39(29(2)23-35)50-51-40-12-8-9-13-44(40)59(56,57)58)48-53-42-24-31(4)43(25-30(42)3)54-52-41-19-14-33-26-34(15-18-37(33)45(41)55)46-27-32-10-6-5-7-11-32/h5-26,46,55H,27H2,1-4H3,(H,56,57,58)/b49-47+,51-50+,53-48+,54-52+.

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

2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid has a molecular weight of 801.93 g/mol, XLogP of 14.30, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-[[4-[[6-(benzylamino)-1-hydroxynaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 159093565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).