2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid

C38H27N9O11S3 — CID 137130409

About 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid

2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 137130409) has the molecular formula C38H27N9O11S3 and a molecular weight of 881.89 g/mol. Its IUPAC name is 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 137130409
• Molecular Formula: C38H27N9O11S3
• Molecular Weight: 881.89 g/mol
• Exact Mass: 881.10
• IUPAC Name: 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccccc3)c(O)c12
• InChI: InChI=1S/C38H27N9O11S3/c39-34-30(20-31(59(50,51)52)26-16-17-28(37(49)33(26)34)44-42-22-9-5-2-6-10-22)46-45-29-18-15-25-27(38(29)61(56,57)58)19-32(60(53,54)55)35(36(25)48)47-43-24-13-11-23(12-14-24)41-40-21-7-3-1-4-8-21/h1-20,48-49H,39H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b41-40+,44-42+,46-45+,47-43+
• InChIKey: GHNPNAACLAVCQY-SZQKWGFMSA-N
• XLogP: 10.39
• TPSA: 328.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	881.89
LogP ≤ 5	10.39
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': 'aniline', '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-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid (CID 137130409) is 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid is Nc1c(/N=N/c2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccccc5)cc4)c(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N/c3ccccc3)c(O)c12.

What is the InChIKey of 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is GHNPNAACLAVCQY-SZQKWGFMSA-N. The full InChI is InChI=1S/C38H27N9O11S3/c39-34-30(20-31(59(50,51)52)26-16-17-28(37(49)33(26)34)44-42-22-9-5-2-6-10-22)46-45-29-18-15-25-27(38(29)61(56,57)58)19-32(60(53,54)55)35(36(25)48)47-43-24-13-11-23(12-14-24)41-40-21-7-3-1-4-8-21/h1-20,48-49H,39H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b41-40+,44-42+,46-45+,47-43+.

What are the key properties of 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid?

2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 881.89 g/mol, XLogP of 10.39, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 137130409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).