5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C44H32N8O10S2 — CID 72730170

About 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 72730170) has the molecular formula C44H32N8O10S2 and a molecular weight of 896.92 g/mol. Its IUPAC name is 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 72730170
• Molecular Formula: C44H32N8O10S2
• Molecular Weight: 896.92 g/mol
• Exact Mass: 896.17
• IUPAC Name: 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1S(=O)(=O)O
• InChI: InChI=1S/C44H32N8O10S2/c53-63(54,55)37-27-31(45-39-47-41(59-33-13-5-1-6-14-33)51-42(48-39)60-34-15-7-2-8-16-34)25-23-29(37)21-22-30-24-26-32(28-38(30)64(56,57)58)46-40-49-43(61-35-17-9-3-10-18-35)52-44(50-40)62-36-19-11-4-12-20-36/h1-28H,(H,53,54,55)(H,56,57,58)(H,45,47,48,51)(H,46,49,50,52)
• InChIKey: HSCJDRIMEXIREO-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 247.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.92
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 72730170) is 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1S(=O)(=O)O.

What is the InChIKey of 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is HSCJDRIMEXIREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N8O10S2/c53-63(54,55)37-27-31(45-39-47-41(59-33-13-5-1-6-14-33)51-42(48-39)60-34-15-7-2-8-16-34)25-23-29(37)21-22-30-24-26-32(28-38(30)64(56,57)58)46-40-49-43(61-35-17-9-3-10-18-35)52-44(50-40)62-36-19-11-4-12-20-36/h1-28H,(H,53,54,55)(H,56,57,58)(H,45,47,48,51)(H,46,49,50,52).

What are the key properties of 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 896.92 g/mol, XLogP of 9.38, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-[2-[4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 72730170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).