2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid

C37H27N7O8S2 — CID 118052044

About 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid

2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 118052044) has the molecular formula C37H27N7O8S2 and a molecular weight of 761.80 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 118052044
• Molecular Formula: C37H27N7O8S2
• Molecular Weight: 761.80 g/mol
• Exact Mass: 761.14
• IUPAC Name: 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid
• SMILES: Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(/C=C/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c3ccccc23)cc1
• InChI: InChI=1S/C37H27N7O8S2/c1-24-6-13-27(14-7-24)39-41-33-20-21-34(32-5-3-2-4-31(32)33)42-43-35-19-17-29(22-37(35)54(50,51)52)40-38-28-15-9-25(10-16-28)8-11-26-12-18-30(44(45)46)23-36(26)53(47,48)49/h2-23H,1H3,(H,47,48,49)(H,50,51,52)/b11-8+,40-38+,41-39+,43-42+
• InChIKey: AOBKIQSJSMSDSH-QTSLDEHNSA-N
• XLogP: 10.97
• TPSA: 226.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.80
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	2
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid (CID 118052044) is 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid is Cc1ccc(/N=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(/C=C/c5ccc([N+](=O)[O-])cc5S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c3ccccc23)cc1.

What is the InChIKey of 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is AOBKIQSJSMSDSH-QTSLDEHNSA-N. The full InChI is InChI=1S/C37H27N7O8S2/c1-24-6-13-27(14-7-24)39-41-33-20-21-34(32-5-3-2-4-31(32)33)42-43-35-19-17-29(22-37(35)54(50,51)52)40-38-28-15-9-25(10-16-28)8-11-26-12-18-30(44(45)46)23-36(26)53(47,48)49/h2-23H,1H3,(H,47,48,49)(H,50,51,52)/b11-8+,40-38+,41-39+,43-42+.

What are the key properties of 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid?

2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 761.80 g/mol, XLogP of 10.97, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 118052044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).