3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

C47H33N7O11S3 — CID 140963183

About 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid

3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 140963183) has the molecular formula C47H33N7O11S3 and a molecular weight of 968.02 g/mol. Its IUPAC name is 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• PubChem CID: 140963183
• Molecular Formula: C47H33N7O11S3
• Molecular Weight: 968.02 g/mol
• Exact Mass: 967.14
• IUPAC Name: 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
• SMILES: COc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6cc(S(=O)(=O)O)c7cccc(S(=O)(=O)O)c7c6)c6ccccc56)c5ccc(S(=O)(=O)O)cc45)ccc3c2)cc1
• InChI: InChI=1S/C47H33N7O11S3/c1-65-31-13-10-28(11-14-31)48-29-12-16-33-27(23-29)9-18-44(47(33)55)54-53-43-22-21-42(36-17-15-32(26-38(36)43)66(56,57)58)52-51-41-20-19-40(34-5-2-3-6-35(34)41)50-49-30-24-39-37(46(25-30)68(62,63)64)7-4-8-45(39)67(59,60)61/h2-26,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b50-49+,52-51+,54-53+
• InChIKey: GKCKYWDTEGHGMP-QKZFEWMSSA-N
• XLogP: 12.74
• TPSA: 278.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.02
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The IUPAC name of 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid (CID 140963183) is 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6cc(S(=O)(=O)O)c7cccc(S(=O)(=O)O)c7c6)c6ccccc56)c5ccc(S(=O)(=O)O)cc45)ccc3c2)cc1.

What is the InChIKey of 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

The InChIKey is GKCKYWDTEGHGMP-QKZFEWMSSA-N. The full InChI is InChI=1S/C47H33N7O11S3/c1-65-31-13-10-28(11-14-31)48-29-12-16-33-27(23-29)9-18-44(47(33)55)54-53-43-22-21-42(36-17-15-32(26-38(36)43)66(56,57)58)52-51-41-20-19-40(34-5-2-3-6-35(34)41)50-49-30-24-39-37(46(25-30)68(62,63)64)7-4-8-45(39)67(59,60)61/h2-26,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)/b50-49+,52-51+,54-53+.

What are the key properties of 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid?

3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 968.02 g/mol, XLogP of 12.74, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 140963183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).