4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid

C44H37N9O11S3 — CID 137280045

About 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 137280045) has the molecular formula C44H37N9O11S3 and a molecular weight of 964.03 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
• PubChem CID: 137280045
• Molecular Formula: C44H37N9O11S3
• Molecular Weight: 964.03 g/mol
• Exact Mass: 963.18
• IUPAC Name: 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
• SMILES: Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(C)c2)c(C)c1
• InChI: InChI=1S/C44H37N9O11S3/c1-24-16-31(11-14-35(24)48-49-36-15-12-33(65(56,57)58)22-40(36)66(59,60)61)46-52-42-26(3)17-32(18-27(42)4)47-50-37-23-39(54)38(19-25(37)2)51-53-43-41(67(62,63)64)21-28-20-30(10-13-34(28)44(43)55)45-29-8-6-5-7-9-29/h5-23,45,54-55H,1-4H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b49-48+,50-47+,52-46+,53-51+
• InChIKey: XWMIYHDPATUEHO-JTXGWMNUSA-N
• XLogP: 12.63
• TPSA: 314.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	964.03
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid (CID 137280045) is 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccccc4)ccc3c2O)c(O)cc1/N=N/c1cc(C)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(C)c2)c(C)c1.

What is the InChIKey of 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?

The InChIKey is XWMIYHDPATUEHO-JTXGWMNUSA-N. The full InChI is InChI=1S/C44H37N9O11S3/c1-24-16-31(11-14-35(24)48-49-36-15-12-33(65(56,57)58)22-40(36)66(59,60)61)46-52-42-26(3)17-32(18-27(42)4)47-50-37-23-39(54)38(19-25(37)2)51-53-43-41(67(62,63)64)21-28-20-30(10-13-34(28)44(43)55)45-29-8-6-5-7-9-29/h5-23,45,54-55H,1-4H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b49-48+,50-47+,52-46+,53-51+.

What are the key properties of 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid?

4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 964.03 g/mol, XLogP of 12.63, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 137280045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).